CID 89396500

6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)-n-((s)-1-(((s)-1-((4-((s)-7-methoxy-8-(3-(((s)-7-methoxy-2-(4-methoxyphenyl)-5-oxo-5,11a-dihydro-1h-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yl)oxy)propoxy)-5-oxo-5,11a-dihydro-1h-benzo[e]pyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl)amino)-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)hexanamide

Structural Information

Molecular Formula
C60H64N8O12
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O
InChI
InChI=1S/C60H64N8O12/c1-35(2)56(65-53(69)11-8-7-9-22-66-54(70)20-21-55(66)71)58(73)63-36(3)57(72)64-41-16-12-37(13-17-41)39-25-42-31-61-47-29-51(49(77-5)27-45(47)59(74)67(42)33-39)79-23-10-24-80-52-30-48-46(28-50(52)78-6)60(75)68-34-40(26-43(68)32-62-48)38-14-18-44(76-4)19-15-38/h12-21,27-36,42-43,56H,7-11,22-26H2,1-6H3,(H,63,73)(H,64,72)(H,65,69)/t36-,42-,43-,56-/m0/s1
InChIKey
TWQIMWSQDICMSE-DGCIIGOYSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

515
Patents

1088.4644 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.4717 289.6
[M+Na]+ 1111.4536 286.4
[M-H]- 1087.4571 284.5
[M+NH4]+ 1106.4982 286.7
[M+K]+ 1127.4276 265.5
[M+H-H2O]+ 1071.4617 265.8
[M+HCOO]- 1133.4626 287.1
[M+CH3COO]- 1147.4783 289.1
[M+Na-2H]- 1109.4391 291.4
[M]+ 1088.4639 310.5
[M]- 1088.4649 310.5
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

patents stripe