PubChemLite - Schembl13209873 (C25H21N5O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC(=O)C1=C(C2=C(N1CC3=CC(=NC=C3)N)C=CC4=CC=CC=C42)C5=CC=CNC5=O

InChI

InChI=1S/C25H21N5O4S/c1-35(33,34)29-25(32)23-22(18-7-4-11-28-24(18)31)21-17-6-3-2-5-16(17)8-9-19(21)30(23)14-15-10-12-27-20(26)13-15/h2-13H,14H2,1H3,(H2,26,27)(H,28,31)(H,29,32)

InChIKey

ZPUMUKFZZBXDAI-UHFFFAOYSA-N

Compound name

3-[(2-aminopyridin-4-yl)methyl]-N-methylsulfonyl-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-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]+	488.13872	215.0
[M+Na]+	510.12066	224.6
[M-H]-	486.12416	222.4
[M+NH4]+	505.16526	220.9
[M+K]+	526.09460	216.7
[M+H-H2O]+	470.12870	205.5
[M+HCOO]-	532.12964	228.1
[M+CH3COO]-	546.14529	222.5
[M+Na-2H]-	508.10611	219.0
[M]+	487.13089	218.8
[M]-	487.13199	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13872

215.0

[M+Na]+

510.12066

224.6

[M-H]-

486.12416

222.4

[M+NH4]+

505.16526

220.9

[M+K]+

526.09460

216.7

[M+H-H2O]+

470.12870

205.5

[M+HCOO]-

532.12964

228.1

[M+CH3COO]-

546.14529

222.5

[M+Na-2H]-

508.10611

219.0

[M]+

487.13089

218.8

[M]-

487.13199

218.8

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

Schembl13209873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe