PubChemLite - 25849-26-7 (C27H20N6O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)N=NC4=CC(=C(C=C4)O)C(=O)O

InChI

InChI=1S/C27H20N6O7/c34-23-11-9-19(13-21(23)25(36)37)32-30-17-5-1-15(2-6-17)28-27(40)29-16-3-7-18(8-4-16)31-33-20-10-12-24(35)22(14-20)26(38)39/h1-14,34-35H,(H,36,37)(H,38,39)(H2,28,29,40)

InChIKey

RGFYLWOAVUGTJI-UHFFFAOYSA-N

Compound name

5-[[4-[[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic 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]+	541.14662	221.3
[M+Na]+	563.12856	223.2
[M-H]-	539.13206	234.1
[M+NH4]+	558.17316	222.9
[M+K]+	579.10250	222.5
[M+H-H2O]+	523.13660	207.9
[M+HCOO]-	585.13754	247.9
[M+CH3COO]-	599.15319	264.7
[M+Na-2H]-	561.11401	224.7
[M]+	540.13879	221.9
[M]-	540.13989	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.14662

221.3

[M+Na]+

563.12856

223.2

[M-H]-

539.13206

234.1

[M+NH4]+

558.17316

222.9

[M+K]+

579.10250

222.5

[M+H-H2O]+

523.13660

207.9

[M+HCOO]-

585.13754

247.9

[M+CH3COO]-

599.15319

264.7

[M+Na-2H]-

561.11401

224.7

[M]+

540.13879

221.9

[M]-

540.13989

221.9

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

25849-26-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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