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
6
Annotation Hits

205
References

5735
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 197.6
[M+Na]+ 412.22808 197.4
[M-H]- 388.23158 201.5
[M+NH4]+ 407.27268 210.4
[M+K]+ 428.20202 193.7
[M+H-H2O]+ 372.23612 189.9
[M+HCOO]- 434.23706 207.0
[M+CH3COO]- 448.25271 223.6
[M+Na-2H]- 410.21353 192.5
[M]+ 389.23831 196.7
[M]- 389.23941 196.7
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