CID 159325

Torcetrapib

Structural Information

Molecular Formula
C26H25F9N2O4
SMILES
CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
InChIKey
CMSGWTNRGKRWGS-NQIIRXRSSA-N
Compound name
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

427
References

11221
Patents

600.16705 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.17433 207.3
[M+Na]+ 623.15627 208.0
[M+NH4]+ 618.20087 205.7
[M+K]+ 639.13021 205.7
[M-H]- 599.15977 200.6
[M+Na-2H]- 621.14172 204.6
[M]+ 600.16650 205.0
[M]- 600.16760 205.0
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