CID 162330

33025-12-6

Structural Information

Molecular Formula
C35H28N6O15S4
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)S(=O)(=O)O)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O15S4/c1-17-11-23(57(45,46)47)5-9-27(17)38-40-31-29(59(51,52)53)15-19-13-21(3-7-25(19)33(31)42)36-35(44)37-22-4-8-26-20(14-22)16-30(60(54,55)56)32(34(26)43)41-39-28-10-6-24(12-18(28)2)58(48,49)50/h3-16,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
SWVFFYFFEMGNNS-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

900.04956 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.05684 260.8
[M+Na]+ 923.03878 268.6
[M+NH4]+ 918.08338 266.3
[M+K]+ 939.01272 266.3
[M-H]- 899.04228 261.2
[M+Na-2H]- 921.02423 288.6
[M]+ 900.04901 264.8
[M]- 900.05011 264.8
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.