PubChemLite - 5-oxo-l-proline 2-hydroxy-3-(((9z)-1-oxo-9-octadecen-1-yl)oxy)propyl ester (C26H45NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)[C@@H]1CCC(=O)N1)O

InChI

InChI=1S/C26H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)32-20-22(28)21-33-26(31)23-18-19-24(29)27-23/h9-10,22-23,28H,2-8,11-21H2,1H3,(H,27,29)/b10-9-/t22?,23-/m0/s1

InChIKey

XHJMSYVAXZRKDC-VTWISFAYSA-N

Compound name

[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (2S)-5-oxopyrrolidine-2-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]+	468.33196	222.6
[M+Na]+	490.31390	220.5
[M-H]-	466.31740	218.5
[M+NH4]+	485.35850	219.2
[M+K]+	506.28784	215.9
[M+H-H2O]+	450.32194	213.8
[M+HCOO]-	512.32288	234.0
[M+CH3COO]-	526.33853	230.7
[M+Na-2H]-	488.29935	213.3
[M]+	467.32413	227.2
[M]-	467.32523	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.33196

222.6

[M+Na]+

490.31390

220.5

[M-H]-

466.31740

218.5

[M+NH4]+

485.35850

219.2

[M+K]+

506.28784

215.9

[M+H-H2O]+

450.32194

213.8

[M+HCOO]-

512.32288

234.0

[M+CH3COO]-

526.33853

230.7

[M+Na-2H]-

488.29935

213.3

[M]+

467.32413

227.2

[M]-

467.32523

227.2

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

5-oxo-l-proline 2-hydroxy-3-(((9z)-1-oxo-9-octadecen-1-yl)oxy)propyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe