CID 136146388

Einecs 303-476-0

Structural Information

Molecular Formula
C34H24N8O14S3
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)N=NC3=CC(=C(C(=C3O)N=NC4=CC=C(C=C4)[N+](=O)[O-])O)N=NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N8O14S3/c43-29-16-24(58(51,52)53)13-18-12-23(57(48,49)50)15-26(31(18)29)38-40-28-17-27(33(44)32(34(28)45)41-36-20-6-9-22(10-7-20)42(46)47)39-37-21-8-11-25(30(14-21)59(54,55)56)35-19-4-2-1-3-5-19/h1-17,35,43-45H,(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
OVYIXMOTPNMXFL-UHFFFAOYSA-N
Compound name
4-[[5-[(4-anilino-3-sulfophenyl)diazenyl]-2,4-dihydroxy-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-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 258.3
[M+Na]+ 887.04665 265.7
[M+NH4]+ 882.09125 264.3
[M+K]+ 903.02059 262.8
[M-H]- 863.05015 258.9
[M+Na-2H]- 885.03210 287.3
[M]+ 864.05688 262.8
[M]- 864.05798 262.8
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.