PubChemLite - Rocacetrapib (C31H34F7NO3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](OC(=O)N1CC2=C(CCC(C2)(C)C)C3=CC(=C(C=C3OC)F)C(C)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1

InChIKey

GBHPDJQHZADVAA-SOKVYYICSA-N

Compound name

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

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]+	602.24998	244.9
[M+Na]+	624.23192	253.5
[M-H]-	600.23542	248.4
[M+NH4]+	619.27652	249.4
[M+K]+	640.20586	247.5
[M+H-H2O]+	584.23996	230.2
[M+HCOO]-	646.24090	247.6
[M+CH3COO]-	660.25655	263.6
[M+Na-2H]-	622.21737	234.6
[M]+	601.24215	239.0
[M]-	601.24325	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.24998

244.9

[M+Na]+

624.23192

253.5

[M-H]-

600.23542

248.4

[M+NH4]+

619.27652

249.4

[M+K]+

640.20586

247.5

[M+H-H2O]+

584.23996

230.2

[M+HCOO]-

646.24090

247.6

[M+CH3COO]-

660.25655

263.6

[M+Na-2H]-

622.21737

234.6

[M]+

601.24215

239.0

[M]-

601.24325

239.0

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

Rocacetrapib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe