CID 3844650

309742-12-9

Structural Information

Molecular Formula
C18H18N6O6S5
SMILES
C1=CC(=CC=C1NC(=O)CSC2=NSC(=N2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N)S(=O)(=O)N
InChI
InChI=1S/C18H18N6O6S5/c19-34(27,28)13-5-1-11(2-6-13)21-15(25)9-31-17-23-18(33-24-17)32-10-16(26)22-12-3-7-14(8-4-12)35(20,29)30/h1-8H,9-10H2,(H,21,25)(H,22,26)(H2,19,27,28)(H2,20,29,30)
InChIKey
IYGITJWQHYSZEQ-UHFFFAOYSA-N
Compound name
2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

573.98914 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.99642 207.9
[M+Na]+ 596.97836 210.6
[M+NH4]+ 592.02296 209.8
[M+K]+ 612.95230 204.1
[M-H]- 572.98186 209.0
[M+Na-2H]- 594.96381 211.4
[M]+ 573.98859 209.8
[M]- 573.98969 209.8
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