PubChemLite - Schembl13395263 (C25H19FN6O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC(=O)C1=C(C2=C3C(=C(C=C2N1CC4=CC5=C(C=C4)N=C(N5)N)F)C=CO3)C6=CC=CNC6=O

InChI

InChI=1S/C25H19FN6O5S/c1-38(35,36)31-24(34)21-19(14-3-2-7-28-23(14)33)20-18(10-15(26)13-6-8-37-22(13)20)32(21)11-12-4-5-16-17(9-12)30-25(27)29-16/h2-10H,11H2,1H3,(H,28,33)(H,31,34)(H3,27,29,30)

InChIKey

YHHPEMGXQVRSNQ-UHFFFAOYSA-N

Compound name

6-[(2-amino-3H-benzimidazol-5-yl)methyl]-4-fluoro-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-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]+	535.11948	221.2
[M+Na]+	557.10142	234.2
[M-H]-	533.10492	230.3
[M+NH4]+	552.14602	227.6
[M+K]+	573.07536	228.5
[M+H-H2O]+	517.10946	215.4
[M+HCOO]-	579.11040	234.5
[M+CH3COO]-	593.12605	229.8
[M+Na-2H]-	555.08687	222.1
[M]+	534.11165	230.0
[M]-	534.11275	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.11948

221.2

[M+Na]+

557.10142

234.2

[M-H]-

533.10492

230.3

[M+NH4]+

552.14602

227.6

[M+K]+

573.07536

228.5

[M+H-H2O]+

517.10946

215.4

[M+HCOO]-

579.11040

234.5

[M+CH3COO]-

593.12605

229.8

[M+Na-2H]-

555.08687

222.1

[M]+

534.11165

230.0

[M]-

534.11275

230.0

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

Schembl13395263

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe