PubChemLite - Mlv 3076 (C21H32N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1[C@H](OC(=O)N1CCCN2CCCCC2)C3=CC=CC=C3

InChI

InChI=1S/C21H32N2O2/c1-17(2)16-19-20(18-10-5-3-6-11-18)25-21(24)23(19)15-9-14-22-12-7-4-8-13-22/h3,5-6,10-11,17,19-20H,4,7-9,12-16H2,1-2H3/t19-,20+/m0/s1

InChIKey

AXRKILQEHPABMB-VQTJNVASSA-N

Compound name

(4S,5R)-4-(2-methylpropyl)-5-phenyl-3-(3-piperidin-1-ylpropyl)-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]+	345.25365	188.4
[M+Na]+	367.23559	190.7
[M-H]-	343.23909	194.2
[M+NH4]+	362.28019	198.8
[M+K]+	383.20953	187.3
[M+H-H2O]+	327.24363	178.1
[M+HCOO]-	389.24457	201.3
[M+CH3COO]-	403.26022	213.3
[M+Na-2H]-	365.22104	184.5
[M]+	344.24582	185.1
[M]-	344.24692	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.25365

188.4

[M+Na]+

367.23559

190.7

[M-H]-

343.23909

194.2

[M+NH4]+

362.28019

198.8

[M+K]+

383.20953

187.3

[M+H-H2O]+

327.24363

178.1

[M+HCOO]-

389.24457

201.3

[M+CH3COO]-

403.26022

213.3

[M+Na-2H]-

365.22104

184.5

[M]+

344.24582

185.1

[M]-

344.24692

185.1

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

Mlv 3076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe