PubChemLite - Schembl13209892 (C26H18N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC3=C2C(=C(N3CC4=CC(=CC=C4)C(=O)O)C(=O)O)C5=CC=CNC5=O

InChI

InChI=1S/C26H18N2O5/c29-24-19(9-4-12-27-24)22-21-18-8-2-1-6-16(18)10-11-20(21)28(23(22)26(32)33)14-15-5-3-7-17(13-15)25(30)31/h1-13H,14H2,(H,27,29)(H,30,31)(H,32,33)

InChIKey

UZRJWEVPSYZXFT-UHFFFAOYSA-N

Compound name

3-[(3-carboxyphenyl)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]+	439.12886	203.1
[M+Na]+	461.11080	211.7
[M-H]-	437.11430	209.6
[M+NH4]+	456.15540	210.6
[M+K]+	477.08474	204.4
[M+H-H2O]+	421.11884	193.0
[M+HCOO]-	483.11978	217.8
[M+CH3COO]-	497.13543	211.2
[M+Na-2H]-	459.09625	203.8
[M]+	438.12103	204.8
[M]-	438.12213	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.12886

203.1

[M+Na]+

461.11080

211.7

[M-H]-

437.11430

209.6

[M+NH4]+

456.15540

210.6

[M+K]+

477.08474

204.4

[M+H-H2O]+

421.11884

193.0

[M+HCOO]-

483.11978

217.8

[M+CH3COO]-

497.13543

211.2

[M+Na-2H]-

459.09625

203.8

[M]+

438.12103

204.8

[M]-

438.12213

204.8

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

Schembl13209892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe