CID 168324466

Peg-sn38

Structural Information

Molecular Formula
C118H122N12O37
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)CN=C(COCCOCC(COCC(COCCOCC(=NCC(=O)O[C@]5(C6=C(COC5=O)C(=O)N7CC8=C(C9=C(C=CC(=C9)O)N=C8C7=C6)CC)CC)O)OCCOCC(=NCC(=O)O[C@]3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)O)N=C5C3=C4)CC)CC)O)OCCOCC(=NCC(=O)O[C@]3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)O)N=C5C3=C4)CC)CC)O)O)C2=NC2=C1C=C(C=C2)O
InChI
InChI=1S/C118H122N12O37/c1-9-67-71-33-61(131)17-21-87(71)123-103-75(67)45-127-91(103)37-83-79(107(127)143)53-160-111(147)115(83,13-5)164-99(139)41-119-95(135)57-153-27-25-151-49-65(158-31-29-155-59-97(137)121-43-101(141)166-117(15-7)85-39-93-105-77(47-129(93)109(145)81(85)55-162-113(117)149)69(11-3)73-35-63(133)19-23-89(73)125-105)51-157-52-66(159-32-30-156-60-98(138)122-44-102(142)167-118(16-8)86-40-94-106-78(48-130(94)110(146)82(86)56-163-114(118)150)70(12-4)74-36-64(134)20-24-90(74)126-106)50-152-26-28-154-58-96(136)120-42-100(140)165-116(14-6)84-38-92-104-76(46-128(92)108(144)80(84)54-161-112(116)148)68(10-2)72-34-62(132)18-22-88(72)124-104/h17-24,33-40,65-66,131-134H,9-16,25-32,41-60H2,1-8H3,(H,119,135)(H,120,136)(H,121,137)(H,122,138)/t65?,66?,115-,116-,117-,118-/m0/s1
InChIKey
CXWRXYDTWCBSJF-DPTNTHPESA-N
Compound name
2-[2-[3-[2,3-bis[2-[2-[2-[[(19S)-10,19-diethyl-7-hydroxy-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-19-yl]oxy]-2-oxoethyl]imino-2-hydroxyethoxy]ethoxy]propoxy]-2-[2-[2-[2-[[(19S)-10,19-diethyl-7-hydroxy-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-19-yl]oxy]-2-oxoethyl]imino-2-hydroxyethoxy]ethoxy]propoxy]ethoxy]-N-[2-[[(19S)-10,19-diethyl-7-hydroxy-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-19-yl]oxy]-2-oxoethyl]ethanimidic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

531
Patents

2298.8035 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2299.8108 347.2
[M+Na]+ 2321.7927 354.6
[M-H]- 2297.7962 351.0
[M+NH4]+ 2316.8373 350.6
[M+K]+ 2337.7667 346.0
[M+H-H2O]+ 2281.8008 342.5
[M+HCOO]- 2343.8017 349.4
[M+CH3COO]- 2357.8174 349.1
[M+Na-2H]- 2319.7782 360.2
[M]+ 2298.8030 366.1
[M]- 2298.8040 366.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.