PubChemLite - 129953-23-7 (C29H31BrN4O9)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)C2=C3C(CN(C3=CC(=C2N1)OC(=O)N(C)C)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)C(=O)OC

InChI

InChI=1S/C29H31BrN4O9/c1-29(27(37)42-7)25(35)20-19-14(11-30)12-34(16(19)10-17(22(20)32-29)43-28(38)33(2)3)26(36)15-8-13-9-18(39-4)23(40-5)24(41-6)21(13)31-15/h8-10,14,31-32H,11-12H2,1-7H3

InChIKey

XZOWLOZTWOOQJK-UHFFFAOYSA-N

Compound name

methyl 8-(bromomethyl)-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

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]+	659.13472	237.4
[M+Na]+	681.11666	245.4
[M-H]-	657.12016	246.0
[M+NH4]+	676.16126	247.1
[M+K]+	697.09060	238.9
[M+H-H2O]+	641.12470	238.0
[M+HCOO]-	703.12564	247.7
[M+CH3COO]-	717.14129	264.1
[M+Na-2H]-	679.10211	232.4
[M]+	658.12689	265.9
[M]-	658.12799	265.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.13472

237.4

[M+Na]+

681.11666

245.4

[M-H]-

657.12016

246.0

[M+NH4]+

676.16126

247.1

[M+K]+

697.09060

238.9

[M+H-H2O]+

641.12470

238.0

[M+HCOO]-

703.12564

247.7

[M+CH3COO]-

717.14129

264.1

[M+Na-2H]-

679.10211

232.4

[M]+

658.12689

265.9

[M]-

658.12799

265.9

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

129953-23-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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