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]+ 769.09048 263.0
[M+Na]+ 791.07242 275.3
[M-H]- 767.07592 267.4
[M+NH4]+ 786.11702 269.5
[M+K]+ 807.04636 262.2
[M+H-H2O]+ 751.08046 246.8
[M+HCOO]- 813.08140 270.6
[M+CH3COO]- 827.09705 273.6
[M+Na-2H]- 789.05787 287.4
[M]+ 768.08265 303.9
[M]- 768.08375 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.