PubChemLite - N-cyclopropylsulfonyl-4-fluoro-8-(2-oxo-1h-pyridin-3-yl)-6-[[2-(trifluoromethyl)-1h-benzimidazol-5-yl]methyl]furo[2,3-e]indole-7-carboxamide (C28H19F4N5O5S)

Structural Information

Molecular Formula

SMILES

C1CC1S(=O)(=O)NC(=O)C2=C(C3=C4C(=C(C=C3N2CC5=CC6=C(C=C5)N=C(N6)C(F)(F)F)F)C=CO4)C7=CC=CNC7=O

InChI

InChI=1S/C28H19F4N5O5S/c29-17-11-20-22(24-15(17)7-9-42-24)21(16-2-1-8-33-25(16)38)23(26(39)36-43(40,41)14-4-5-14)37(20)12-13-3-6-18-19(10-13)35-27(34-18)28(30,31)32/h1-3,6-11,14H,4-5,12H2,(H,33,38)(H,34,35)(H,36,39)

InChIKey

RAHADLXWKRMWIY-UHFFFAOYSA-N

Compound name

N-cyclopropylsulfonyl-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]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]+	614.11158	227.1
[M+Na]+	636.09352	240.8
[M-H]-	612.09702	234.6
[M+NH4]+	631.13812	226.4
[M+K]+	652.06746	232.1
[M+H-H2O]+	596.10156	220.8
[M+HCOO]-	658.10250	234.7
[M+CH3COO]-	672.11815	233.5
[M+Na-2H]-	634.07897	226.8
[M]+	613.10375	235.5
[M]-	613.10485	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.11158

227.1

[M+Na]+

636.09352

240.8

[M-H]-

612.09702

234.6

[M+NH4]+

631.13812

226.4

[M+K]+

652.06746

232.1

[M+H-H2O]+

596.10156

220.8

[M+HCOO]-

658.10250

234.7

[M+CH3COO]-

672.11815

233.5

[M+Na-2H]-

634.07897

226.8

[M]+

613.10375

235.5

[M]-

613.10485

235.5

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

N-cyclopropylsulfonyl-4-fluoro-8-(2-oxo-1h-pyridin-3-yl)-6-[[2-(trifluoromethyl)-1h-benzimidazol-5-yl]methyl]furo[2,3-e]indole-7-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe