CID 16131260

Dtxsid801341300

Structural Information

Molecular Formula
C34H22N10O15S2
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=CC(=C(C(=C3O)N=NC4=CC=C(C=C4)[N+](=O)[O-])O)N=NC5=C6C=CC(=CC6=C(C=C5O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C34H22N10O15S2/c45-28-16-29(60(54,55)56)24-13-21(43(50)51)9-11-23(24)31(28)40-39-27-15-26(33(46)32(34(27)47)41-37-19-5-7-20(8-6-19)42(48)49)38-36-18-3-1-17(2-4-18)35-25-12-10-22(44(52)53)14-30(25)61(57,58)59/h1-16,35,45-47H,(H,54,55,56)(H,57,58,59)
InChIKey
YBJRINUSGVWCRT-UHFFFAOYSA-N
Compound name
4-[[2,4-dihydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-3-hydroxy-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.07074 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.07802 256.0
[M+Na]+ 897.05996 262.6
[M+NH4]+ 892.10456 262.7
[M+K]+ 913.03390 260.6
[M-H]- 873.06346 257.7
[M+Na-2H]- 895.04541 286.9
[M]+ 874.07019 261.3
[M]- 874.07129 261.3
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.