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 225.7
[M+Na]+ 761.02462 238.3
[M-H]- 737.02812 226.2
[M+NH4]+ 756.06922 232.3
[M+K]+ 776.99856 225.3
[M+H-H2O]+ 721.03266 211.8
[M+HCOO]- 783.03360 234.0
[M+CH3COO]- 797.04925 275.6
[M+Na-2H]- 759.01007 253.3
[M]+ 738.03485 275.5
[M]- 738.03595 275.5
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.