PubChemLite - Lofentanil (C25H32N2O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)N(C1=CC=CC=C1)[C@@]2(CCN(C[C@@H]2C)CCC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1

InChIKey

IMYHGORQCPYVBZ-NBGIEHNGSA-N

Compound name

methyl (3S,4R)-3-methyl-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-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]+	409.24858	202.3
[M+Na]+	431.23052	204.1
[M-H]-	407.23402	210.1
[M+NH4]+	426.27512	212.7
[M+K]+	447.20446	201.1
[M+H-H2O]+	391.23856	191.2
[M+HCOO]-	453.23950	219.0
[M+CH3COO]-	467.25515	229.3
[M+Na-2H]-	429.21597	201.2
[M]+	408.24075	201.7
[M]-	408.24185	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.24858

202.3

[M+Na]+

431.23052

204.1

[M-H]-

407.23402

210.1

[M+NH4]+

426.27512

212.7

[M+K]+

447.20446

201.1

[M+H-H2O]+

391.23856

191.2

[M+HCOO]-

453.23950

219.0

[M+CH3COO]-

467.25515

229.3

[M+Na-2H]-

429.21597

201.2

[M]+

408.24075

201.7

[M]-

408.24185

201.7

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

Lofentanil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe