CID 174917

72138-99-9

Structural Information

Molecular Formula
C34H24N8O14S3
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)N=NC3=CC(=C(C=C3O)O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C(=C5O)N=NC6=CC=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N8O14S3/c43-28-17-29(44)26(16-25(28)38-37-21-8-11-24(30(14-21)58(51,52)53)35-19-4-2-1-3-5-19)39-40-27-15-23(57(48,49)50)12-18-13-31(59(54,55)56)33(34(45)32(18)27)41-36-20-6-9-22(10-7-20)42(46)47/h1-17,35,43-45H,(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
VRMPSAPCCDYZQS-UHFFFAOYSA-N
Compound name
5-[[5-[(4-anilino-3-sulfophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.05743 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.06471 271.8
[M+Na]+ 887.04665 284.5
[M-H]- 863.05015 278.3
[M+NH4]+ 882.09125 280.1
[M+K]+ 903.02059 274.7
[M+H-H2O]+ 847.05469 258.5
[M+HCOO]- 909.05563 280.7
[M+CH3COO]- 923.07128 283.1
[M+Na-2H]- 885.03210 308.8
[M]+ 864.05688 325.9
[M]- 864.05798 325.9
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.