PubChemLite - Evacetrapib (C31H36F6N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=C1)[C@H](CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)C

InChI

InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1

InChIKey

IHIUGIVXARLYHP-UXNJHFGPSA-N

Compound name

4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid

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]+	639.28768	246.0
[M+Na]+	661.26962	250.5
[M-H]-	637.27312	247.1
[M+NH4]+	656.31422	243.1
[M+K]+	677.24356	247.1
[M+H-H2O]+	621.27766	227.8
[M+HCOO]-	683.27860	244.7
[M+CH3COO]-	697.29425	266.9
[M+Na-2H]-	659.25507	238.4
[M]+	638.27985	235.0
[M]-	638.28095	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.28768

246.0

[M+Na]+

661.26962

250.5

[M-H]-

637.27312

247.1

[M+NH4]+

656.31422

243.1

[M+K]+

677.24356

247.1

[M+H-H2O]+

621.27766

227.8

[M+HCOO]-

683.27860

244.7

[M+CH3COO]-

697.29425

266.9

[M+Na-2H]-

659.25507

238.4

[M]+

638.27985

235.0

[M]-

638.28095

235.0

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

Evacetrapib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe