PubChemLite - Chembl3098483 (C24H14F2N4O4)

Structural Information

Molecular Formula

SMILES

C1=CNC(=O)C(=C1)C2=C(N(C3=CC(=C4C=COC4=C32)F)CC5=CC6=C(C=C5F)N=CN6)C(=O)O

InChI

InChI=1S/C24H14F2N4O4/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

DRYOQZIQRQHJIV-UHFFFAOYSA-N

Compound name

4-fluoro-6-[(6-fluoro-3H-benzimidazol-5-yl)methyl]-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]+	461.10558	202.7
[M+Na]+	483.08752	217.0
[M-H]-	459.09102	209.3
[M+NH4]+	478.13212	211.3
[M+K]+	499.06146	209.2
[M+H-H2O]+	443.09556	193.7
[M+HCOO]-	505.09650	217.5
[M+CH3COO]-	519.11215	212.3
[M+Na-2H]-	481.07297	200.6
[M]+	460.09775	208.4
[M]-	460.09885	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.10558

202.7

[M+Na]+

483.08752

217.0

[M-H]-

459.09102

209.3

[M+NH4]+

478.13212

211.3

[M+K]+

499.06146

209.2

[M+H-H2O]+

443.09556

193.7

[M+HCOO]-

505.09650

217.5

[M+CH3COO]-

519.11215

212.3

[M+Na-2H]-

481.07297

200.6

[M]+

460.09775

208.4

[M]-

460.09885

208.4

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

Chembl3098483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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