CID 135854065

67990-22-1

Structural Information

Molecular Formula
C29H20N8O12S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)O)C(=O)O)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)[N+](=O)[O-])N)O
InChI
InChI=1S/C29H20N8O12S2/c30-25-24-14(11-22(50(44,45)46)26(25)35-32-17-5-8-19(9-6-17)37(42)43)12-23(51(47,48)49)27(28(24)39)36-33-16-3-1-15(2-4-16)31-34-18-7-10-21(38)20(13-18)29(40)41/h1-13,38-39H,30H2,(H,40,41)(H,44,45,46)(H,47,48,49)
InChIKey
SDTYFHSMNZHGFI-UHFFFAOYSA-N
Compound name
5-[[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.0642 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.07148 253.3
[M+Na]+ 759.05342 263.4
[M-H]- 735.05692 258.2
[M+NH4]+ 754.09802 260.6
[M+K]+ 775.02736 255.8
[M+H-H2O]+ 719.06146 239.3
[M+HCOO]- 781.06240 261.6
[M+CH3COO]- 795.07805 289.5
[M+Na-2H]- 757.03887 292.2
[M]+ 736.06365 305.5
[M]- 736.06475 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.