CID 56935717

Etirinotecan pegol

Structural Information

Molecular Formula
C161H192N20O40
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)CNC(=O)COCCOCC(COCCOCC(=O)NCC(=O)O[C@]5(C6=C(COC5=O)C(=O)N7CC8=C(C9=C(C=CC(=C9)OC(=O)N3CCC(CC3)N3CCCCC3)N=C8C7=C6)CC)CC)(COCCOCC(=O)NCC(=O)O[C@]3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)OC(=O)N6CCC(CC6)N6CCCCC6)N=C5C3=C4)CC)CC)COCCOCC(=O)NCC(=O)O[C@]3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)OC(=O)N6CCC(CC6)N6CCCCC6)N=C5C3=C4)CC)CC)C2=NC2=C1C=C(C=C2)OC(=O)N1CCC(CC1)N1CCCCC1
InChI
InChI=1S/C161H192N20O40/c1-9-105-109-69-101(214-153(198)174-53-37-97(38-54-174)170-45-21-17-22-46-170)29-33-125(109)166-141-113(105)81-178-129(141)73-121-117(145(178)190)85-210-149(194)158(121,13-5)218-137(186)77-162-133(182)89-202-61-65-206-93-157(94-207-66-62-203-90-134(183)163-78-138(187)219-159(14-6)122-74-130-142-114(82-179(130)146(191)118(122)86-211-150(159)195)106(10-2)110-70-102(30-34-126(110)167-142)215-154(199)175-55-39-98(40-56-175)171-47-23-18-24-48-171,95-208-67-63-204-91-135(184)164-79-139(188)220-160(15-7)123-75-131-143-115(83-180(131)147(192)119(123)87-212-151(160)196)107(11-3)111-71-103(31-35-127(111)168-143)216-155(200)176-57-41-99(42-58-176)172-49-25-19-26-50-172)96-209-68-64-205-92-136(185)165-80-140(189)221-161(16-8)124-76-132-144-116(84-181(132)148(193)120(124)88-213-152(161)197)108(12-4)112-72-104(32-36-128(112)169-144)217-156(201)177-59-43-100(44-60-177)173-51-27-20-28-52-173/h29-36,69-76,97-100H,9-28,37-68,77-96H2,1-8H3,(H,162,182)(H,163,183)(H,164,184)(H,165,185)/t158-,159-,160-,161-/m0/s1
InChIKey
SELCJVNOEBVTAC-HLDPIHRNSA-N
Compound name
[(19S)-19-[2-[[2-[2-[3-[2-[2-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[2-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]acetyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

22
References

863
Patents

3045.3604 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3046.3677 380.3
[M+Na]+ 3068.3496 383.6
[M+NH4]+ 3063.3942 383.1
[M+K]+ 3084.3236 379.5
[M-H]- 3044.3531 384.1
[M+Na-2H]- 3066.3351 387.4
[M]+ 3045.3599 383.8
[M]- 3045.3609 383.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe