PubChemLite - 94787-00-5 (C28H40N2O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1(CCN(CC1)CC#CC2(CC(N(CC2C)C)C)OC(=O)CC)C3=CC=CC=C3

InChI

InChI=1S/C28H40N2O4/c1-6-25(31)33-27(24-12-9-8-10-13-24)15-18-30(19-16-27)17-11-14-28(34-26(32)7-2)20-23(4)29(5)21-22(28)3/h8-10,12-13,22-23H,6-7,15-21H2,1-5H3

InChIKey

RPRHQERAZDJTHY-UHFFFAOYSA-N

Compound name

[4-phenyl-1-[3-(1,2,5-trimethyl-4-propanoyloxypiperidin-4-yl)prop-2-ynyl]piperidin-4-yl] propanoate

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]+	469.30608	211.9
[M+Na]+	491.28802	217.0
[M-H]-	467.29152	214.0
[M+NH4]+	486.33262	219.4
[M+K]+	507.26196	209.2
[M+H-H2O]+	451.29606	195.8
[M+HCOO]-	513.29700	216.3
[M+CH3COO]-	527.31265	237.3
[M+Na-2H]-	489.27347	206.8
[M]+	468.29825	204.6
[M]-	468.29935	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.30608

211.9

[M+Na]+

491.28802

217.0

[M-H]-

467.29152

214.0

[M+NH4]+

486.33262

219.4

[M+K]+

507.26196

209.2

[M+H-H2O]+

451.29606

195.8

[M+HCOO]-

513.29700

216.3

[M+CH3COO]-

527.31265

237.3

[M+Na-2H]-

489.27347

206.8

[M]+

468.29825

204.6

[M]-

468.29935

204.6

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

94787-00-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe