PubChemLite - Schembl13395340 (C27H19ClFN5O5S)

Structural Information

Molecular Formula

SMILES

C1CC1S(=O)(=O)NC(=O)C2=C(C3=C4C(=C(C=C3N2CC5=CC6=C(C=C5Cl)N=CN6)F)C=CO4)C7=CC=CNC7=O

InChI

InChI=1S/C27H19ClFN5O5S/c28-17-9-20-19(31-12-32-20)8-13(17)11-34-21-10-18(29)15-5-7-39-25(15)23(21)22(16-2-1-6-30-26(16)35)24(34)27(36)33-40(37,38)14-3-4-14/h1-2,5-10,12,14H,3-4,11H2,(H,30,35)(H,31,32)(H,33,36)

InChIKey

SVDLYJQQXFVGQL-UHFFFAOYSA-N

Compound name

6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-N-cyclopropylsulfonyl-4-fluoro-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]+	580.08522	224.2
[M+Na]+	602.06716	238.7
[M-H]-	578.07066	235.1
[M+NH4]+	597.11176	225.7
[M+K]+	618.04110	230.3
[M+H-H2O]+	562.07520	219.8
[M+HCOO]-	624.07614	232.2
[M+CH3COO]-	638.09179	232.1
[M+Na-2H]-	600.05261	223.3
[M]+	579.07739	237.4
[M]-	579.07849	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.08522

224.2

[M+Na]+

602.06716

238.7

[M-H]-

578.07066

235.1

[M+NH4]+

597.11176

225.7

[M+K]+

618.04110

230.3

[M+H-H2O]+

562.07520

219.8

[M+HCOO]-

624.07614

232.2

[M+CH3COO]-

638.09179

232.1

[M+Na-2H]-

600.05261

223.3

[M]+

579.07739

237.4

[M]-

579.07849

237.4

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

Schembl13395340

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe