CID 135484854

Nsc638358

Structural Information

Molecular Formula
C36H24N4O12S2
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=CC(=C(C6=CC=CC=C65)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H24N4O12S2/c41-33-25-7-3-1-5-23(25)29(17-27(33)35(43)44)39-37-21-13-11-19(31(15-21)53(47,48)49)9-10-20-12-14-22(16-32(20)54(50,51)52)38-40-30-18-28(36(45)46)34(42)26-8-4-2-6-24(26)30/h1-18,41-42H,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/b10-9+,39-37?,40-38?
InChIKey
NJEDEWYLUDYGDG-MQJWSLAISA-N
Compound name
4-[[4-[(E)-2-[4-[(3-carboxy-4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-1-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.0832 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.090476 263.0
[M+Na]+ 791.072418 275.3
[M-H]- 767.075924 267.4
[M+NH4]+ 786.117023 269.5
[M+K]+ 807.046358 262.2
[M+H-H2O]+ 751.080460 246.8
[M+HCOO]- 813.081401 270.6
[M+CH3COO]- 827.097051 273.6
[M+Na-2H]- 789.057866 287.4
[M]+ 768.08265142 303.9
[M]- 768.08374858 303.9
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.