CID 103800

53523-90-3

Structural Information

Molecular Formula
C30H24N4O12S2
SMILES
CC1=CC(=CC(=C1O)C(=O)O)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=C(C=C(C=C4C)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H24N4O12S2/c1-15-10-22(35)14-23(29(37)38)27(15)34-32-20-8-6-18(26(13-20)48(44,45)46)4-3-17-5-7-19(12-25(17)47(41,42)43)31-33-21-9-16(2)28(36)24(11-21)30(39)40/h3-14,35-36H,1-2H3,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
ORZCZCGENZIZPQ-UHFFFAOYSA-N
Compound name
5-[[4-[2-[4-[(2-carboxy-4-hydroxy-6-methylphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

696.0832 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.09048 239.3
[M+Na]+ 719.07242 244.9
[M+NH4]+ 714.11702 243.0
[M+K]+ 735.04636 242.4
[M-H]- 695.07592 236.8
[M+Na-2H]- 717.05787 264.0
[M]+ 696.08265 241.2
[M]- 696.08375 241.2
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.