CID 166229

72139-21-0

Structural Information

Molecular Formula
C30H22N6O8
SMILES
C1=CC(=CC=C1NC(=O)C=CC(=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/C30H22N6O8/c37-25-11-9-21(15-23(25)29(41)42)35-33-19-5-1-17(2-6-19)31-27(39)13-14-28(40)32-18-3-7-20(8-4-18)34-36-22-10-12-26(38)24(16-22)30(43)44/h1-16,37-38H,(H,31,39)(H,32,40)(H,41,42)(H,43,44)
InChIKey
QKPFSBZTYQYLDN-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]anilino]-4-oxobut-2-enoyl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

594.1499 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.15718 234.4
[M+Na]+ 617.13912 234.7
[M-H]- 593.14262 246.6
[M+NH4]+ 612.18372 233.4
[M+K]+ 633.11306 234.4
[M+H-H2O]+ 577.14716 220.6
[M+HCOO]- 639.14810 259.4
[M+CH3COO]- 653.16375 274.7
[M+Na-2H]- 615.12457 235.7
[M]+ 594.14935 235.1
[M]- 594.15045 235.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.