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 218.1
[M+Na]+ 803.96442 226.3
[M+NH4]+ 799.00902 223.5
[M+K]+ 819.93836 223.8
[M-H]- 779.96792 217.5
[M+Na-2H]- 801.94987 244.0
[M]+ 780.97465 221.5
[M]- 780.97575 221.5
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

patents stripe