PubChemLite - Schembl13395178 (C24H16FN5O4)

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=C(N6)N)C(=O)O

InChI

InChI=1S/C24H16FN5O4/c25-14-9-17-19(21-12(14)5-7-34-21)18(13-2-1-6-27-22(13)31)20(23(32)33)30(17)10-11-3-4-15-16(8-11)29-24(26)28-15/h1-9H,10H2,(H,27,31)(H,32,33)(H3,26,28,29)

InChIKey

QZOLPEPQQOFCHN-UHFFFAOYSA-N

Compound name

6-[(2-amino-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]+	458.12590	202.1
[M+Na]+	480.10784	215.4
[M-H]-	456.11134	209.8
[M+NH4]+	475.15244	210.4
[M+K]+	496.08178	208.1
[M+H-H2O]+	440.11588	194.0
[M+HCOO]-	502.11682	218.5
[M+CH3COO]-	516.13247	211.6
[M+Na-2H]-	478.09329	201.1
[M]+	457.11807	207.4
[M]-	457.11917	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.12590

202.1

[M+Na]+

480.10784

215.4

[M-H]-

456.11134

209.8

[M+NH4]+

475.15244

210.4

[M+K]+

496.08178

208.1

[M+H-H2O]+

440.11588

194.0

[M+HCOO]-

502.11682

218.5

[M+CH3COO]-

516.13247

211.6

[M+Na-2H]-

478.09329

201.1

[M]+

457.11807

207.4

[M]-

457.11917

207.4

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

Schembl13395178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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