CID 174945

72152-66-0

Structural Information

Molecular Formula
C36H24N8O14S4
SMILES
CC1=CC2=C(C(=C1)S(=O)(=O)O)N=C(S2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4O)O)N=NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C(=C6O)N=NC7=CC=C(C=C7)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C36H24N8O14S4/c1-17-10-29-33(30(11-17)61(53,54)55)37-36(59-29)18-2-4-20(5-3-18)38-40-24-15-25(28(46)16-27(24)45)41-42-26-14-23(60(50,51)52)12-19-13-31(62(56,57)58)34(35(47)32(19)26)43-39-21-6-8-22(9-7-21)44(48)49/h2-16,45-47H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
HKOAIEWUIIILPI-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[[4-(6-methyl-4-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

920.0295 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.03678 265.5
[M+Na]+ 943.01872 274.1
[M+NH4]+ 938.06332 271.6
[M+K]+ 958.99266 271.4
[M-H]- 919.02222 266.8
[M+Na-2H]- 941.00417 292.0
[M]+ 920.02895 270.3
[M]- 920.03005 270.3
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.