CID 107449

Direct red 26

Structural Information

Molecular Formula
C38H28N6O13S3
SMILES
COC1=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(C7=CC=CC=C76)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N6O13S3/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
VJTOUMLYKLAGLU-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-7-sulfo-6-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

872.08765 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.09493 284.5
[M+Na]+ 895.07687 298.1
[M-H]- 871.08037 289.4
[M+NH4]+ 890.12147 291.8
[M+K]+ 911.05081 286.0
[M+H-H2O]+ 855.08491 270.0
[M+HCOO]- 917.08585 292.2
[M+CH3COO]- 931.10150 294.5
[M+Na-2H]- 893.06232 309.5
[M]+ 872.08710 329.4
[M]- 872.08820 329.4
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.