PubChemLite - Dtxsid10968465 (C31H35Cl2F6N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=C(C=C4)Cl)Cl)C(=O)N

InChI

InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)

InChIKey

ZLNYUCXXSDDIFU-UHFFFAOYSA-N

Compound name

2-[1-[2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide

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]+	682.20328	254.2
[M+Na]+	704.18522	258.1
[M-H]-	680.18872	254.3
[M+NH4]+	699.22982	252.1
[M+K]+	720.15916	251.2
[M+H-H2O]+	664.19326	238.6
[M+HCOO]-	726.19420	242.7
[M+CH3COO]-	740.20985	270.2
[M+Na-2H]-	702.17067	247.8
[M]+	681.19545	246.3
[M]-	681.19655	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.20328

254.2

[M+Na]+

704.18522

258.1

[M-H]-

680.18872

254.3

[M+NH4]+

699.22982

252.1

[M+K]+

720.15916

251.2

[M+H-H2O]+

664.19326

238.6

[M+HCOO]-

726.19420

242.7

[M+CH3COO]-

740.20985

270.2

[M+Na-2H]-

702.17067

247.8

[M]+

681.19545

246.3

[M]-

681.19655

246.3

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

Dtxsid10968465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe