PubChemLite - 119813-16-0 (C34H32ClN5O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C7C(=CNC7=C(C=C65)O)C)CCl

InChI

InChI=1S/C34H32ClN5O4/c1-4-39(5-2)23-8-6-19-12-29(44-28(19)13-23)33(42)37-22-7-9-24-20(10-22)11-25(38-24)34(43)40-17-21(15-35)31-26(40)14-27(41)32-30(31)18(3)16-36-32/h6-14,16,21,36,38,41H,4-5,15,17H2,1-3H3,(H,37,42)/t21-/m1/s1

InChIKey

AFSIAWNYTUCVBD-OAQYLSRUSA-N

Compound name

N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-6-(diethylamino)-1-benzofuran-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]+	610.22158	242.0
[M+Na]+	632.20352	250.0
[M-H]-	608.20702	253.8
[M+NH4]+	627.24812	249.5
[M+K]+	648.17746	244.8
[M+H-H2O]+	592.21156	236.2
[M+HCOO]-	654.21250	252.9
[M+CH3COO]-	668.22815	248.6
[M+Na-2H]-	630.18897	235.0
[M]+	609.21375	252.5
[M]-	609.21485	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.22158

242.0

[M+Na]+

632.20352

250.0

[M-H]-

608.20702

253.8

[M+NH4]+

627.24812

249.5

[M+K]+

648.17746

244.8

[M+H-H2O]+

592.21156

236.2

[M+HCOO]-

654.21250

252.9

[M+CH3COO]-

668.22815

248.6

[M+Na-2H]-

630.18897

235.0

[M]+

609.21375

252.5

[M]-

609.21485

252.5

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

119813-16-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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