PubChemLite - Chembl1194630 (C31H37N9O6)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCOC3=C(C=C4C(=C3)N=C[C@@H]5CCCN5C4=O)OC

InChI

InChI=1S/C31H37N9O6/c1-38-17-19(12-23(38)29(42)34-8-6-27(32)33)37-30(43)24-11-18(16-39(24)2)36-28(41)7-10-46-26-14-22-21(13-25(26)45-3)31(44)40-9-4-5-20(40)15-35-22/h11-17,20H,4-10H2,1-3H3,(H3,32,33)(H,34,42)(H,36,41)(H,37,43)/t20-/m0/s1

InChIKey

UFJAVEACVKEZGJ-FQEVSTJZSA-N

Compound name

4-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	632.29398	249.9
[M+Na]+	654.27592	236.5
[M-H]-	630.27942	230.5
[M+NH4]+	649.32052	235.8
[M+K]+	670.24986	254.5
[M+H-H2O]+	614.28396	238.4
[M+HCOO]-	676.28490	237.2
[M+CH3COO]-	690.30055	276.1
[M+Na-2H]-	652.26137	242.5
[M]+	631.28615	258.0
[M]-	631.28725	258.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.29398

249.9

[M+Na]+

654.27592

236.5

[M-H]-

630.27942

230.5

[M+NH4]+

649.32052

235.8

[M+K]+

670.24986

254.5

[M+H-H2O]+

614.28396

238.4

[M+HCOO]-

676.28490

237.2

[M+CH3COO]-

690.30055

276.1

[M+Na-2H]-

652.26137

242.5

[M]+

631.28615

258.0

[M]-

631.28725

258.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl1194630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe