PubChemLite - 905982-78-7 (C31H21ClN2O5)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=CC=C2NCC3=C(C=CC4=C3OC5=CC(=O)C(=CC5=C4C6=CC=CC=C6C(=O)O)Cl)O)C=C1

InChI

InChI=1S/C31H21ClN2O5/c1-16-9-10-17-5-4-8-24(29(17)34-16)33-15-22-25(35)12-11-20-28(18-6-2-3-7-19(18)31(37)38)21-13-23(32)26(36)14-27(21)39-30(20)22/h2-14,33,35H,15H2,1H3,(H,37,38)

InChIKey

BNCTXHMCLLLOAB-UHFFFAOYSA-N

Compound name

2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]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]+	537.12118	230.0
[M+Na]+	559.10312	240.5
[M-H]-	535.10662	239.9
[M+NH4]+	554.14772	234.4
[M+K]+	575.07706	234.2
[M+H-H2O]+	519.11116	217.4
[M+HCOO]-	581.11210	240.3
[M+CH3COO]-	595.12775	237.1
[M+Na-2H]-	557.08857	233.4
[M]+	536.11335	237.2
[M]-	536.11445	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.12118

230.0

[M+Na]+

559.10312

240.5

[M-H]-

535.10662

239.9

[M+NH4]+

554.14772

234.4

[M+K]+

575.07706

234.2

[M+H-H2O]+

519.11116

217.4

[M+HCOO]-

581.11210

240.3

[M+CH3COO]-

595.12775

237.1

[M+Na-2H]-

557.08857

233.4

[M]+

536.11335

237.2

[M]-

536.11445

237.2

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

905982-78-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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