PubChemLite - 63589-40-2 (C27H20N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC2=CC(=C(C=C2)N=NC3=C(C=C(C=C3)O)O)C(=O)O)C(=O)O)N=NC4=C(C=C(C=C4)O)O

InChI

InChI=1S/C27H20N4O8/c32-16-3-7-22(24(34)12-16)30-28-20-5-1-14(10-18(20)26(36)37)9-15-2-6-21(19(11-15)27(38)39)29-31-23-8-4-17(33)13-25(23)35/h1-8,10-13,32-35H,9H2,(H,36,37)(H,38,39)

InChIKey

XTNPTCQMPUDWQF-UHFFFAOYSA-N

Compound name

5-[[3-carboxy-4-[(2,4-dihydroxyphenyl)diazenyl]phenyl]methyl]-2-[(2,4-dihydroxyphenyl)diazenyl]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]+	529.13538	221.1
[M+Na]+	551.11732	225.1
[M-H]-	527.12082	232.0
[M+NH4]+	546.16192	222.9
[M+K]+	567.09126	223.4
[M+H-H2O]+	511.12536	208.4
[M+HCOO]-	573.12630	243.6
[M+CH3COO]-	587.14195	256.3
[M+Na-2H]-	549.10277	221.8
[M]+	528.12755	223.0
[M]-	528.12865	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.13538

221.1

[M+Na]+

551.11732

225.1

[M-H]-

527.12082

232.0

[M+NH4]+

546.16192

222.9

[M+K]+

567.09126

223.4

[M+H-H2O]+

511.12536

208.4

[M+HCOO]-

573.12630

243.6

[M+CH3COO]-

587.14195

256.3

[M+Na-2H]-

549.10277

221.8

[M]+

528.12755

223.0

[M]-

528.12865

223.0

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

63589-40-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe