PubChemLite - Chembl56849 (C29H21ClN2O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2)NCC3=CC=C(C=C3)C(=O)O)C(=C1)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

InChI

InChI=1S/C29H21ClN2O2/c30-24-11-8-21-10-13-25(32-28(21)17-24)12-9-20-2-1-3-23-16-26(14-15-27(20)23)31-18-19-4-6-22(7-5-19)29(33)34/h1-17,31H,18H2,(H,33,34)/b12-9+

InChIKey

HIPJFHFIXBZLQS-FMIVXFBMSA-N

Compound name

4-[[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]amino]methyl]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]+	465.13643	213.1
[M+Na]+	487.11837	221.6
[M-H]-	463.12187	221.3
[M+NH4]+	482.16297	221.1
[M+K]+	503.09231	211.4
[M+H-H2O]+	447.12641	201.4
[M+HCOO]-	509.12735	227.1
[M+CH3COO]-	523.14300	220.8
[M+Na-2H]-	485.10382	217.4
[M]+	464.12860	216.2
[M]-	464.12970	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.13643

213.1

[M+Na]+

487.11837

221.6

[M-H]-

463.12187

221.3

[M+NH4]+

482.16297

221.1

[M+K]+

503.09231

211.4

[M+H-H2O]+

447.12641

201.4

[M+HCOO]-

509.12735

227.1

[M+CH3COO]-

523.14300

220.8

[M+Na-2H]-

485.10382

217.4

[M]+

464.12860

216.2

[M]-

464.12970

216.2

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

Chembl56849

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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