CID 6918540

Dalcetrapib

Structural Information

Molecular Formula
C23H35NO2S
SMILES
CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C
InChI
InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
InChIKey
YZQLWPMZQVHJED-UHFFFAOYSA-N
Compound name
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

204
References

5723
Patents

389.23886 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.24614 196.2
[M+Na]+ 412.22808 203.6
[M+NH4]+ 407.27268 204.1
[M+K]+ 428.20202 193.8
[M-H]- 388.23158 199.2
[M+Na-2H]- 410.21353 201.4
[M]+ 389.23831 198.5
[M]- 389.23941 198.5
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