Sorbitan monolaurate (C18H34O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O

InChI

InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1

InChIKey

LWZFANDGMFTDAV-BURFUSLBSA-N

Compound name

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate

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]+	347.242806	188.7
[M+Na]+	369.224748	189.9
[M-H]-	345.228254	186.9
[M+NH4]+	364.269353	200.2
[M+K]+	385.198688	188.3
[M+H-H2O]+	329.232790	182.4
[M+HCOO]-	391.233731	201.9
[M+CH3COO]-	405.249381	206.6
[M+Na-2H]-	367.210196	184.2
[M]+	346.23498142	192.0
[M]-	346.23607858	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.242806

188.7

[M+Na]+

369.224748

189.9

[M-H]-

345.228254

186.9

[M+NH4]+

364.269353

200.2

[M+K]+

385.198688

188.3

[M+H-H2O]+

329.232790

182.4

[M+HCOO]-

391.233731

201.9

[M+CH3COO]-

405.249381

206.6

[M+Na-2H]-

367.210196

184.2

[M]+

346.23498142

192.0

[M]-

346.23607858

192.0

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

Sorbitan monolaurate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe