CID 136056804

75268-75-6

Structural Information

Molecular Formula
C29H19ClN8O10S2
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C6C=CC(=CC6=C(C=C5O)S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C29H19ClN8O10S2/c30-27-33-28(31-15-4-2-1-3-5-15)35-29(34-27)32-16-6-8-18-14(10-16)11-23(50(46,47)48)25(26(18)40)37-36-24-19-9-7-17(38(41)42)12-20(19)22(13-21(24)39)49(43,44)45/h1-13,39-40H,(H,43,44,45)(H,46,47,48)(H2,31,32,33,34,35)
InChIKey
GALGIDKQNRVNLR-UHFFFAOYSA-N
Compound name
7-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

738.0354 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.04268 221.7
[M+Na]+ 761.02462 229.0
[M+NH4]+ 756.06922 226.9
[M+K]+ 776.99856 228.6
[M-H]- 737.02812 221.5
[M+Na-2H]- 759.01007 246.3
[M]+ 738.03485 224.9
[M]- 738.03595 224.9
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.