CID 118993

89923-43-3

Structural Information

Molecular Formula
C24H23ClN8O11S3
SMILES
CCN1C(=C(C(=C(C1=O)N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NC4=CC(=CC=C4)S(=O)(=O)O)Cl)S(=O)(=O)O)C)CS(=O)(=O)O)O
InChI
InChI=1S/C24H23ClN8O11S3/c1-3-33-20(34)16(11-45(36,37)38)12(2)19(21(33)35)32-31-17-10-14(7-8-18(17)47(42,43)44)27-24-29-22(25)28-23(30-24)26-13-5-4-6-15(9-13)46(39,40)41/h4-10,34H,3,11H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,26,27,28,29,30)
InChIKey
HUKARNXXFNUFKO-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)pyridin-3-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

730.0337 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.04098 231.2
[M+Na]+ 753.02292 243.5
[M-H]- 729.02642 228.3
[M+NH4]+ 748.06752 235.3
[M+K]+ 768.99686 226.1
[M+H-H2O]+ 713.03096 216.5
[M+HCOO]- 775.03190 237.0
[M+CH3COO]- 789.04755 277.5
[M+Na-2H]- 751.00837 246.1
[M]+ 730.03315 261.9
[M]- 730.03425 261.9
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