PubChemLite - Chembl3098482 (C24H15FN4O4)

Structural Information

Molecular Formula

SMILES

C1=CNC(=O)C(=C1)C2=C(N(C3=CC(=C4C=COC4=C32)F)CC5=CC6=C(C=C5)N=CN6)C(=O)O

InChI

InChI=1S/C24H15FN4O4/c25-15-9-18-20(22-13(15)5-7-33-22)19(14-2-1-6-26-23(14)30)21(24(31)32)29(18)10-12-3-4-16-17(8-12)28-11-27-16/h1-9,11H,10H2,(H,26,30)(H,27,28)(H,31,32)

InChIKey

SSXCWOWQQRWCOD-UHFFFAOYSA-N

Compound name

6-(3H-benzimidazol-5-ylmethyl)-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]+	443.11501	198.7
[M+Na]+	465.09695	212.2
[M-H]-	441.10045	206.3
[M+NH4]+	460.14155	207.9
[M+K]+	481.07089	204.9
[M+H-H2O]+	425.10499	190.4
[M+HCOO]-	487.10593	214.7
[M+CH3COO]-	501.12158	208.6
[M+Na-2H]-	463.08240	198.0
[M]+	442.10718	204.8
[M]-	442.10828	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.11501

198.7

[M+Na]+

465.09695

212.2

[M-H]-

441.10045

206.3

[M+NH4]+

460.14155

207.9

[M+K]+

481.07089

204.9

[M+H-H2O]+

425.10499

190.4

[M+HCOO]-

487.10593

214.7

[M+CH3COO]-

501.12158

208.6

[M+Na-2H]-

463.08240

198.0

[M]+

442.10718

204.8

[M]-

442.10828

204.8

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

Chembl3098482

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe