CID 414956

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

Structural Information

Molecular Formula
C37H26N6O12S3
SMILES
C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H26N6O12S3/c44-35-29-12-9-25(15-22(29)18-31(57(50,51)52)33(35)42-40-24-4-2-1-3-5-24)38-37(46)39-26-10-13-30-23(16-26)19-32(58(53,54)55)34(36(30)45)43-41-27-8-6-21-17-28(56(47,48)49)11-7-20(21)14-27/h1-19,44-45H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
NWOCDYDZTXIFOD-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-7-sulfo-6-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

223
Patents

842.0771 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.08438 279.1
[M+Na]+ 865.06632 292.7
[M-H]- 841.06982 283.7
[M+NH4]+ 860.11092 286.4
[M+K]+ 881.04026 281.0
[M+H-H2O]+ 825.07436 264.2
[M+HCOO]- 887.07530 286.9
[M+CH3COO]- 901.09095 289.3
[M+Na-2H]- 863.05177 303.7
[M]+ 842.07655 324.7
[M]- 842.07765 324.7
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

No patent data available for this compound.