CID 368043

Nsc638363

Structural Information

Molecular Formula
C36H26N4O12S2
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)N=NC3=CC(=C(C=C3)CCC4=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/C36H26N4O12S2/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/h1-8,11-18,41-42H,9-10H2,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
YSGUNXFGJQXXRY-UHFFFAOYSA-N
Compound name
4-[[4-[2-[4-[(3-carboxy-4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]-1-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.0989 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.10618 264.6
[M+Na]+ 793.08812 277.0
[M-H]- 769.09162 268.9
[M+NH4]+ 788.13272 271.1
[M+K]+ 809.06206 263.9
[M+H-H2O]+ 753.09616 248.4
[M+HCOO]- 815.09710 272.1
[M+CH3COO]- 829.11275 275.1
[M+Na-2H]- 791.07357 289.1
[M]+ 770.09835 305.5
[M]- 770.09945 305.5
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.