PubChemLite - Schembl13209928 (C25H15F2N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC3=C2C(=C(N3CC4=C(C=CC(=C4)[N+](=O)[O-])F)C(=O)O)C5=CC=CNC5=O)F

InChI

InChI=1S/C25H15F2N3O5/c26-18-8-7-14(30(34)35)10-13(18)12-29-20-11-19(27)15-4-1-2-5-16(15)21(20)22(23(29)25(32)33)17-6-3-9-28-24(17)31/h1-11H,12H2,(H,28,31)(H,32,33)

InChIKey

LRECUAYYPJEOBM-UHFFFAOYSA-N

Compound name

5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-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]+	476.10528	209.1
[M+Na]+	498.08722	217.7
[M-H]-	474.09072	214.6
[M+NH4]+	493.13182	215.0
[M+K]+	514.06116	205.6
[M+H-H2O]+	458.09526	200.9
[M+HCOO]-	520.09620	224.4
[M+CH3COO]-	534.11185	228.7
[M+Na-2H]-	496.07267	211.5
[M]+	475.09745	207.9
[M]-	475.09855	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.10528

209.1

[M+Na]+

498.08722

217.7

[M-H]-

474.09072

214.6

[M+NH4]+

493.13182

215.0

[M+K]+

514.06116

205.6

[M+H-H2O]+

458.09526

200.9

[M+HCOO]-

520.09620

224.4

[M+CH3COO]-

534.11185

228.7

[M+Na-2H]-

496.07267

211.5

[M]+

475.09745

207.9

[M]-

475.09855

207.9

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

Schembl13209928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe