CID 11297617

Pegamotecan

Structural Information

Molecular Formula
C52H48N6O14
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)[C@H](C)NC(=O)COCCOCC(=O)N[C@@H](C)C(=O)O[C@]6(C7=C(COC6=O)C(=O)N8CC9=CC1=CC=CC=C1N=C9C8=C7)CC
InChI
InChI=1S/C52H48N6O14/c1-5-51(35-19-39-43-31(17-29-11-7-9-13-37(29)55-43)21-57(39)45(61)33(35)23-69-49(51)65)71-47(63)27(3)53-41(59)25-67-15-16-68-26-42(60)54-28(4)48(64)72-52(6-2)36-20-40-44-32(18-30-12-8-10-14-38(30)56-44)22-58(40)46(62)34(36)24-70-50(52)66/h7-14,17-20,27-28H,5-6,15-16,21-26H2,1-4H3,(H,53,59)(H,54,60)/t27-,28-,51-,52-/m0/s1
InChIKey
DZNNFZGDBUXWMV-ZUWDIFAMSA-N
Compound name
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[2-[2-[2-[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]acetyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

263
Patents

980.3229 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.33018 293.6
[M+Na]+ 1003.3121 299.4
[M+NH4]+ 998.35672 298.1
[M+K]+ 1019.2861 301.9
[M-H]- 979.31562 295.1
[M+Na-2H]- 1001.2976 308.1
[M]+ 980.32235 297.0
[M]- 980.32345 297.0
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