PubChemLite - Anacetrapib (C30H25F10NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1

InChIKey

MZZLGJHLQGUVPN-HAWMADMCSA-N

Compound name

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]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]+	638.17478	251.3
[M+Na]+	660.15672	261.7
[M-H]-	636.16022	252.1
[M+NH4]+	655.20132	252.3
[M+K]+	676.13066	254.5
[M+H-H2O]+	620.16476	233.9
[M+HCOO]-	682.16570	252.3
[M+CH3COO]-	696.18135	267.3
[M+Na-2H]-	658.14217	241.3
[M]+	637.16695	243.1
[M]-	637.16805	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.17478

251.3

[M+Na]+

660.15672

261.7

[M-H]-

636.16022

252.1

[M+NH4]+

655.20132

252.3

[M+K]+

676.13066

254.5

[M+H-H2O]+

620.16476

233.9

[M+HCOO]-

682.16570

252.3

[M+CH3COO]-

696.18135

267.3

[M+Na-2H]-

658.14217

241.3

[M]+

637.16695

243.1

[M]-

637.16805

243.1

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

Anacetrapib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe