CID 71668132

Zalunfiban

Structural Information

Molecular Formula
C16H18N8O2S
SMILES
C1CN(CCN1)C2=CC(=O)N3C(=N2)SC(=N3)C4=CC(=CN=C4)NC(=O)CN
InChI
InChI=1S/C16H18N8O2S/c17-7-13(25)20-11-5-10(8-19-9-11)15-22-24-14(26)6-12(21-16(24)27-15)23-3-1-18-2-4-23/h5-6,8-9,18H,1-4,7,17H2,(H,20,25)
InChIKey
LTVKZVGAALCRFW-UHFFFAOYSA-N
Compound name
2-amino-N-[5-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyridin-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

43
Patents

386.12735 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13463 185.0
[M+Na]+ 409.11657 193.7
[M-H]- 385.12007 187.2
[M+NH4]+ 404.16117 190.3
[M+K]+ 425.09051 185.6
[M+H-H2O]+ 369.12461 174.9
[M+HCOO]- 431.12555 195.0
[M+CH3COO]- 445.14120 192.3
[M+Na-2H]- 407.10202 187.3
[M]+ 386.12680 183.1
[M]- 386.12790 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe