CID 136086352

122924-58-7

Structural Information

Molecular Formula
C26H20ClN7O12S3
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=O)NC(=N4)NC5=CC(=C(C=C5)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H20ClN7O12S3/c1-46-15-4-7-18(20(11-15)48(40,41)42)33-34-22-21(49(43,44)45)9-12-8-13(2-5-16(12)23(22)35)28-24-30-25(32-26(36)31-24)29-14-3-6-17(27)19(10-14)47(37,38)39/h2-11,35H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,28,29,30,31,32,36)
InChIKey
SDZYBCJMAAPUKE-UHFFFAOYSA-N
Compound name
7-[[2-(4-chloro-3-sulfoanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

753.0021 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.00938 235.4
[M+Na]+ 775.99132 248.0
[M-H]- 751.99482 234.1
[M+NH4]+ 771.03592 240.2
[M+K]+ 791.96526 232.5
[M+H-H2O]+ 735.99936 220.9
[M+HCOO]- 798.00030 241.8
[M+CH3COO]- 812.01595 245.3
[M+Na-2H]- 773.97677 252.0
[M]+ 753.00155 268.5
[M]- 753.00265 268.5
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.