CID 16131228

Einecs 260-433-8

Structural Information

Molecular Formula
C36H25N9O13S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)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)N=NC6=CC(=C(C=C6)O)C(=O)O
InChI
InChI=1S/C36H25N9O13S2/c37-31-30-19(15-28(59(53,54)55)32(31)43-40-23-9-12-25(13-10-23)45(51)52)16-29(60(56,57)58)33(34(30)47)44-41-22-7-5-20(6-8-22)38-35(48)18-1-3-21(4-2-18)39-42-24-11-14-27(46)26(17-24)36(49)50/h1-17,46-47H,37H2,(H,38,48)(H,49,50)(H,53,54,55)(H,56,57,58)
InChIKey
MMVNZWAJOBFTMS-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

855.1013 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.10858 272.6
[M+Na]+ 878.09052 282.9
[M-H]- 854.09402 279.3
[M+NH4]+ 873.13512 280.4
[M+K]+ 894.06446 275.1
[M+H-H2O]+ 838.09856 257.2
[M+HCOO]- 900.09950 280.9
[M+CH3COO]- 914.11515 283.3
[M+Na-2H]- 876.07597 314.0
[M]+ 855.10075 328.8
[M]- 855.10185 328.8
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.