CID 91668184

Labetuzumab govitecan

Structural Information

Molecular Formula
C75H102N12O24S
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](CCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN6C=C(N=N6)CNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)SC[C@@H](C(=O)O)N)C2=NC9=C1C=C(C=C9)O
InChI
InChI=1S/C75H102N12O24S/c1-3-54-55-36-53(88)15-16-60(55)82-67-56(54)42-86-62(67)37-58-57(70(86)94)44-109-73(98)75(58,4-2)111-74(99)110-43-49-9-13-51(14-10-49)80-69(93)61(6-5-17-76)81-65(90)46-108-45-64(89)78-18-20-100-22-24-102-26-28-104-30-32-106-34-35-107-33-31-105-29-27-103-25-23-101-21-19-85-41-52(83-84-85)39-79-68(92)50-11-7-48(8-12-50)40-87-66(91)38-63(71(87)95)112-47-59(77)72(96)97/h9-10,13-16,36-37,41,48,50,59,61,63,88H,3-8,11-12,17-35,38-40,42-47,76-77H2,1-2H3,(H,78,89)(H,79,92)(H,80,93)(H,81,90)(H,96,97)/t48?,50?,59-,61-,63?,75-/m0/s1
InChIKey
CBNAAKBWBABMBY-LQCKLLCCSA-N
Compound name
(2R)-2-amino-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-amino-1-[4-[[(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]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1477
Patents

1586.685 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1587.6923 402.5
[M+Na]+ 1609.6742 411.8
[M+NH4]+ 1604.7188 410.6
[M+K]+ 1625.6482 404.2
[M-H]- 1585.6777 408.2
[M+Na-2H]- 1607.6597 419.8
[M]+ 1586.6845 410.9
[M]- 1586.6855 410.9
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