PubChemLite - Chembl293304 (C29H19ClN2O3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)C(=C1)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

InChI

InChI=1S/C29H19ClN2O3/c30-23-11-8-19-10-13-24(31-27(19)17-23)12-9-18-2-1-3-22-16-25(14-15-26(18)22)32-28(33)20-4-6-21(7-5-20)29(34)35/h1-17H,(H,32,33)(H,34,35)/b12-9+

InChIKey

UMXMZMCABWCYMJ-FMIVXFBMSA-N

Compound name

4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic 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]+	479.11571	214.6
[M+Na]+	501.09765	222.8
[M-H]-	477.10115	223.1
[M+NH4]+	496.14225	221.8
[M+K]+	517.07159	213.7
[M+H-H2O]+	461.10569	203.1
[M+HCOO]-	523.10663	227.9
[M+CH3COO]-	537.12228	222.1
[M+Na-2H]-	499.08310	218.1
[M]+	478.10788	217.9
[M]-	478.10898	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.11571

214.6

[M+Na]+

501.09765

222.8

[M-H]-

477.10115

223.1

[M+NH4]+

496.14225

221.8

[M+K]+

517.07159

213.7

[M+H-H2O]+

461.10569

203.1

[M+HCOO]-

523.10663

227.9

[M+CH3COO]-

537.12228

222.1

[M+Na-2H]-

499.08310

218.1

[M]+

478.10788

217.9

[M]-

478.10898

217.9

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

Chembl293304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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