CID 136735952

C.i. direct orange 108

Structural Information

Molecular Formula
C34H26N6O12S3
SMILES
CC1=CC=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O12S3/c1-18-4-2-3-5-27(18)38-40-31-29(55(50,51)52)17-20-15-23(9-13-26(20)33(31)42)36-34(43)35-22-8-12-25-19(14-22)16-28(54(47,48)49)30(32(25)41)39-37-21-6-10-24(11-7-21)53(44,45)46/h2-17,41-42H,1H3,(H2,35,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
FRWIZZALLMGSGY-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.0771 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.084376 272.9
[M+Na]+ 829.066318 286.3
[M-H]- 805.069824 277.4
[M+NH4]+ 824.110923 280.0
[M+K]+ 845.040258 274.3
[M+H-H2O]+ 789.074360 258.1
[M+HCOO]- 851.075301 280.7
[M+CH3COO]- 865.090951 283.3
[M+Na-2H]- 827.051766 298.5
[M]+ 806.07655142 316.8
[M]- 806.07764858 316.8
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.