PubChemLite - 6-[(6-chloro-3h-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1h-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (C24H14ClFN4O4)

Structural Information

Molecular Formula

SMILES

C1=CNC(=O)C(=C1)C2=C(N(C3=CC(=C4C=COC4=C32)F)CC5=CC6=C(C=C5Cl)N=CN6)C(=O)O

InChI

InChI=1S/C24H14ClFN4O4/c25-14-7-17-16(28-10-29-17)6-11(14)9-30-18-8-15(26)12-3-5-34-22(12)20(18)19(21(30)24(32)33)13-2-1-4-27-23(13)31/h1-8,10H,9H2,(H,27,31)(H,28,29)(H,32,33)

InChIKey

SFFNRWVNOIZYAG-UHFFFAOYSA-N

Compound name

6-[(6-chloro-3H-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid

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]+	477.07604	206.9
[M+Na]+	499.05798	221.8
[M-H]-	475.06148	214.4
[M+NH4]+	494.10258	215.8
[M+K]+	515.03192	213.7
[M+H-H2O]+	459.06602	198.6
[M+HCOO]-	521.06696	218.1
[M+CH3COO]-	535.08261	216.5
[M+Na-2H]-	497.04343	204.8
[M]+	476.06821	215.6
[M]-	476.06931	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.07604

206.9

[M+Na]+

499.05798

221.8

[M-H]-

475.06148

214.4

[M+NH4]+

494.10258

215.8

[M+K]+

515.03192

213.7

[M+H-H2O]+

459.06602

198.6

[M+HCOO]-

521.06696

218.1

[M+CH3COO]-

535.08261

216.5

[M+Na-2H]-

497.04343

204.8

[M]+

476.06821

215.6

[M]-

476.06931

215.6

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

6-[(6-chloro-3h-benzimidazol-5-yl)methyl]-4-fluoro-8-(2-oxo-1h-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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