CID 23520399

73275-64-6

Structural Information

Molecular Formula
C22H20ClN9O13S4
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCS(=O)(=O)O)Cl)NC(=O)N)N=NC3=CC4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H20ClN9O13S4/c23-19-28-21(25-3-4-46(34,35)36)30-22(29-19)26-11-1-2-14(15(7-11)27-20(24)33)31-32-16-9-13-10(6-18(16)49(43,44)45)5-12(47(37,38)39)8-17(13)48(40,41)42/h1-2,5-9H,3-4H2,(H3,24,27,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H2,25,26,28,29,30)
InChIKey
GYBMNZQNQPEYPI-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-chloro-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

780.9752 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.98248 235.7
[M+Na]+ 803.96442 247.0
[M-H]- 779.96792 234.9
[M+NH4]+ 799.00902 240.5
[M+K]+ 819.93836 234.1
[M+H-H2O]+ 763.97246 222.8
[M+HCOO]- 825.97340 241.9
[M+CH3COO]- 839.98905 245.3
[M+Na-2H]- 801.94987 254.9
[M]+ 780.97465 270.2
[M]- 780.97575 270.2
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

patents stripe