CID 135421919

Nsc 34925

Structural Information

Molecular Formula
C28H20N4O12S2
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H20N4O12S2/c33-23-9-7-17(11-21(23)27(35)36)29-31-19-5-3-15(25(13-19)45(39,40)41)1-2-16-4-6-20(14-26(16)46(42,43)44)32-30-18-8-10-24(34)22(12-18)28(37)38/h1-14,33-34H,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b2-1+,31-29?,32-30?
InChIKey
JYKFGONUYXGBJT-QJBXUYTKSA-N
Compound name
5-[[4-[(E)-2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.05194 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.05922 243.2
[M+Na]+ 691.04116 253.6
[M-H]- 667.04466 246.2
[M+NH4]+ 686.08576 248.6
[M+K]+ 707.01510 241.6
[M+H-H2O]+ 651.04920 226.7
[M+HCOO]- 713.05014 250.0
[M+CH3COO]- 727.06579 272.6
[M+Na-2H]- 689.02661 268.4
[M]+ 668.05139 277.2
[M]- 668.05249 277.2
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.