CID 53378151

Vicagrel

Structural Information

Molecular Formula
C18H18ClNO4S
SMILES
CC(=O)OC1=CC2=C(S1)CCN(C2)[C@@H](C3=CC=CC=C3Cl)C(=O)OC
InChI
InChI=1S/C18H18ClNO4S/c1-11(21)24-16-9-12-10-20(8-7-15(12)25-16)17(18(22)23-2)13-5-3-4-6-14(13)19/h3-6,9,17H,7-8,10H2,1-2H3/t17-/m0/s1
InChIKey
GNHHCBSBCDGWND-KRWDZBQOSA-N
Compound name
methyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

108
Patents

379.0645 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.071776 185.6
[M+Na]+ 402.053718 192.6
[M-H]- 378.057224 191.9
[M+NH4]+ 397.098323 200.3
[M+K]+ 418.027658 188.5
[M+H-H2O]+ 362.061760 179.4
[M+HCOO]- 424.062701 193.8
[M+CH3COO]- 438.078351 213.3
[M+Na-2H]- 400.039166 182.5
[M]+ 379.06395142 191.7
[M]- 379.06504858 191.7
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