Torcetrapib (C26H25F9N2O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	601.174326	239.7
[M+Na]+	623.156268	246.7
[M-H]-	599.159774	235.4
[M+NH4]+	618.200873	242.7
[M+K]+	639.130208	241.9
[M+H-H2O]+	583.164310	223.3
[M+HCOO]-	645.165251	241.5
[M+CH3COO]-	659.180901	262.2
[M+Na-2H]-	621.141716	234.6
[M]+	600.16650142	232.2
[M]-	600.16759858	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.174326

239.7

[M+Na]+

623.156268

246.7

[M-H]-

599.159774

235.4

[M+NH4]+

618.200873

242.7

[M+K]+

639.130208

241.9

[M+H-H2O]+

583.164310

223.3

[M+HCOO]-

645.165251

241.5

[M+CH3COO]-

659.180901

262.2

[M+Na-2H]-

621.141716

234.6

[M]+

600.16650142

232.2

[M]-

600.16759858

232.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Torcetrapib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe