CID 5160

Sarpogrelate

Structural Information

Molecular Formula
C24H31NO6
SMILES
CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O
InChI
InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)
InChIKey
FFYNAVGJSYHHFO-UHFFFAOYSA-N
Compound name
4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

278
References

4630
Patents

429.21515 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.222426 205.5
[M+Na]+ 452.204368 207.2
[M-H]- 428.207874 210.7
[M+NH4]+ 447.248973 214.0
[M+K]+ 468.178308 206.2
[M+H-H2O]+ 412.212410 195.4
[M+HCOO]- 474.213351 224.9
[M+CH3COO]- 488.229001 232.6
[M+Na-2H]- 450.189816 202.8
[M]+ 429.21460142 212.6
[M]- 429.21569858 212.6
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