CID 22928

2-naphthalenesulfonic acid, 4-hydroxy-7-((((5-hydroxy-6-(2-(2-methoxyphenyl)diazenyl)-7-sulfo-2-naphthalenyl)amino)carbonyl)amino)-3-(2-(2-methyl-4-sulfophenyl)diazenyl)-, sodium salt (1:3)

Structural Information

Molecular Formula
C35H28N6O13S3
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=CC=CC=C6OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O13S3/c1-18-13-23(55(45,46)47)9-12-26(18)38-40-31-29(56(48,49)50)16-19-14-21(7-10-24(19)33(31)42)36-35(44)37-22-8-11-25-20(15-22)17-30(57(51,52)53)32(34(25)43)41-39-27-5-3-4-6-28(27)54-2/h3-17,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
RQOXTBNOVJMAHF-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxyphenyl)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

1
References

70
Patents

836.08765 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.09493 278.2
[M+Na]+ 859.07687 291.5
[M-H]- 835.08037 282.9
[M+NH4]+ 854.12147 285.2
[M+K]+ 875.05081 279.0
[M+H-H2O]+ 819.08491 263.7
[M+HCOO]- 881.08585 285.8
[M+CH3COO]- 895.10150 288.3
[M+Na-2H]- 857.06232 304.1
[M]+ 836.08710 321.4
[M]- 836.08820 321.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe