CID 414956

Brilliant direct scarlet a-cf

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 262.5
[M+Na]+ 865.06632 270.0
[M+NH4]+ 860.11092 267.8
[M+K]+ 881.04026 267.7
[M-H]- 841.06982 263.0
[M+Na-2H]- 863.05177 288.1
[M]+ 842.07655 266.4
[M]- 842.07765 266.4
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

No patent data available for this compound.