CID 175201

72829-27-7

Structural Information

Molecular Formula
C23H21ClN8O10S3
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NCCS(=O)(=O)O)Cl)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O
InChI
InChI=1S/C23H21ClN8O10S3/c1-12(33)26-18-10-13(27-23-29-21(24)28-22(30-23)25-7-8-43(34,35)36)5-6-17(18)32-31-14-9-16-15(20(11-14)45(40,41)42)3-2-4-19(16)44(37,38)39/h2-6,9-11H,7-8H2,1H3,(H,26,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,25,27,28,29,30)
InChIKey
PTCGQCWRMADMNG-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-chloro-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

700.02313 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.03041 215.2
[M+Na]+ 723.01235 222.6
[M+NH4]+ 718.05695 219.8
[M+K]+ 738.98629 219.9
[M-H]- 699.01585 213.5
[M+Na-2H]- 720.99780 238.5
[M]+ 700.02258 217.7
[M]- 700.02368 217.7
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.