CID 135853517

Einecs 286-555-1

Structural Information

Molecular Formula
C30H24N4O12S2
SMILES
CC1=CC(=CC(=C1O)C(=O)O)N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N=NC4=CC(=C(C(=C4)C)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H24N4O12S2/c1-15-9-21(11-23(27(15)35)29(37)38)33-31-19-7-5-17(25(13-19)47(41,42)43)3-4-18-6-8-20(14-26(18)48(44,45)46)32-34-22-10-16(2)28(36)24(12-22)30(39)40/h3-14,35-36H,1-2H3,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b4-3+,33-31?,34-32?
InChIKey
ZJWKBSJBVVEALX-FSWQDTEGSA-N
Compound name
5-[[4-[(E)-2-[4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.0832 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.09048 248.8
[M+Na]+ 719.07242 259.8
[M-H]- 695.07592 252.4
[M+NH4]+ 714.11702 254.5
[M+K]+ 735.04636 246.7
[M+H-H2O]+ 679.08046 233.0
[M+HCOO]- 741.08140 255.9
[M+CH3COO]- 755.09705 280.9
[M+Na-2H]- 717.05787 275.3
[M]+ 696.08265 283.8
[M]- 696.08375 283.8
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.