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 248.2
[M+Na]+ 897.05996 257.9
[M-H]- 873.06346 257.4
[M+NH4]+ 892.10456 257.9
[M+K]+ 913.03390 253.0
[M+H-H2O]+ 857.06800 238.8
[M+HCOO]- 919.06894 258.9
[M+CH3COO]- 933.08459 289.4
[M+Na-2H]- 895.04541 303.0
[M]+ 874.07019 317.7
[M]- 874.07129 317.7
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.