PubChemLite - Chembl132162 (C30H24N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=N2)COC3=CC4=C(C=CC(=C4)C(=O)NCCC5=CC=C(C=C5)C(=O)O)C=C3

InChI

InChI=1S/C30H24N2O4/c33-29(31-16-15-20-5-7-23(8-6-20)30(34)35)24-10-9-21-12-14-27(18-25(21)17-24)36-19-26-13-11-22-3-1-2-4-28(22)32-26/h1-14,17-18H,15-16,19H2,(H,31,33)(H,34,35)

InChIKey

IXSRNSVQRMOPTQ-UHFFFAOYSA-N

Compound name

4-[2-[[7-(quinolin-2-ylmethoxy)naphthalene-2-carbonyl]amino]ethyl]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]+	477.18088	215.6
[M+Na]+	499.16282	220.7
[M-H]-	475.16632	223.5
[M+NH4]+	494.20742	221.3
[M+K]+	515.13676	213.9
[M+H-H2O]+	459.17086	202.6
[M+HCOO]-	521.17180	232.7
[M+CH3COO]-	535.18745	222.3
[M+Na-2H]-	497.14827	219.8
[M]+	476.17305	217.7
[M]-	476.17415	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.18088

215.6

[M+Na]+

499.16282

220.7

[M-H]-

475.16632

223.5

[M+NH4]+

494.20742

221.3

[M+K]+

515.13676

213.9

[M+H-H2O]+

459.17086

202.6

[M+HCOO]-

521.17180

232.7

[M+CH3COO]-

535.18745

222.3

[M+Na-2H]-

497.14827

219.8

[M]+

476.17305

217.7

[M]-

476.17415

217.7

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

Chembl132162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe