PubChemLite - 134106-77-7 (C31H33BrN4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C3C(CN(C3=CC(=C2N1)OC(=O)N4CCCC4)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)CBr)C(=O)OC

InChI

InChI=1S/C31H33BrN4O8/c1-15-22(30(38)43-5)24-23-17(13-32)14-36(19(23)12-20(26(24)33-15)44-31(39)35-8-6-7-9-35)29(37)18-10-16-11-21(40-2)27(41-3)28(42-4)25(16)34-18/h10-12,17,33-34H,6-9,13-14H2,1-5H3

InChIKey

LIQXNGVTTAMQFQ-UHFFFAOYSA-N

Compound name

methyl 8-(bromomethyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-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]+	669.15548	245.3
[M+Na]+	691.13742	252.8
[M-H]-	667.14092	255.9
[M+NH4]+	686.18202	253.0
[M+K]+	707.11136	245.7
[M+H-H2O]+	651.14546	246.2
[M+HCOO]-	713.14640	254.5
[M+CH3COO]-	727.16205	259.1
[M+Na-2H]-	689.12287	235.4
[M]+	668.14765	271.5
[M]-	668.14875	271.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.15548

245.3

[M+Na]+

691.13742

252.8

[M-H]-

667.14092

255.9

[M+NH4]+

686.18202

253.0

[M+K]+

707.11136

245.7

[M+H-H2O]+

651.14546

246.2

[M+HCOO]-

713.14640

254.5

[M+CH3COO]-

727.16205

259.1

[M+Na-2H]-

689.12287

235.4

[M]+

668.14765

271.5

[M]-

668.14875

271.5

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

134106-77-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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