PubChemLite - Schembl13209918 (C28H27N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)S(=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/C28H27N5O4S/c1-28(2,3)38(36,37)32-27(35)25-24(20-9-6-13-31-26(20)34)23-19-8-5-4-7-18(19)10-11-21(23)33(25)16-17-12-14-30-22(29)15-17/h4-15H,16H2,1-3H3,(H2,29,30)(H,31,34)(H,32,35)

InChIKey

YNAAGNPUICUZHW-UHFFFAOYSA-N

Compound name

3-[(2-aminopyridin-4-yl)methyl]-N-tert-butylsulfonyl-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]+	530.18568	229.1
[M+Na]+	552.16762	237.3
[M-H]-	528.17112	236.1
[M+NH4]+	547.21222	233.2
[M+K]+	568.14156	230.0
[M+H-H2O]+	512.17566	219.7
[M+HCOO]-	574.17660	239.5
[M+CH3COO]-	588.19225	235.3
[M+Na-2H]-	550.15307	233.2
[M]+	529.17785	233.0
[M]-	529.17895	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.18568

229.1

[M+Na]+

552.16762

237.3

[M-H]-

528.17112

236.1

[M+NH4]+

547.21222

233.2

[M+K]+

568.14156

230.0

[M+H-H2O]+

512.17566

219.7

[M+HCOO]-

574.17660

239.5

[M+CH3COO]-

588.19225

235.3

[M+Na-2H]-

550.15307

233.2

[M]+

529.17785

233.0

[M]-

529.17895

233.0

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

Schembl13209918

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe