CID 136274475

111850-26-1

Structural Information

Molecular Formula
C24H23ClN8O11S3
SMILES
CCN1C(=C(C(=C(C1=O)N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NC4=CC=C(C=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(6-9-18(17)47(42,43)44)27-24-29-22(25)28-23(30-24)26-13-4-7-15(8-5-13)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
MMQGYESPCDQKDT-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-(4-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
1
Annotation Hits

0
References

5
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 219.4
[M+Na]+ 753.02292 226.7
[M+NH4]+ 748.06752 223.7
[M+K]+ 768.99686 224.9
[M-H]- 729.02642 217.6
[M+Na-2H]- 751.00837 242.6
[M]+ 730.03315 221.6
[M]- 730.03425 221.6
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