CID 174945

Dtxsid4072520

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 275.0
[M+Na]+ 943.01872 290.8
[M-H]- 919.02222 282.5
[M+NH4]+ 938.06332 284.6
[M+K]+ 958.99266 280.6
[M+H-H2O]+ 903.02676 264.0
[M+HCOO]- 965.02770 285.0
[M+CH3COO]- 979.04335 287.3
[M+Na-2H]- 941.00417 305.0
[M]+ 920.02895 332.8
[M]- 920.03005 332.8
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.