PubChemLite - Anhydrosorbitol trioleate (C60H108O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59+,60+/m0/s1

InChIKey

PRXRUNOAOLTIEF-ADSICKODSA-N

Compound name

[(2R)-2-[(2R,3R,4S)-4-hydroxy-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate

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]+	957.81172	328.8
[M+Na]+	979.79366	335.5
[M-H]-	955.79716	316.1
[M+NH4]+	974.83826	337.8
[M+K]+	995.76760	342.4
[M+H-H2O]+	939.80170	331.6
[M+HCOO]-	1001.8026	331.4
[M+CH3COO]-	1015.8183	324.3
[M+Na-2H]-	977.77911	305.8
[M]+	956.80389	331.7
[M]-	956.80499	331.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

957.81172

328.8

[M+Na]+

979.79366

335.5

[M-H]-

955.79716

316.1

[M+NH4]+

974.83826

337.8

[M+K]+

995.76760

342.4

[M+H-H2O]+

939.80170

331.6

[M+HCOO]-

1001.8026

331.4

[M+CH3COO]-

1015.8183

324.3

[M+Na-2H]-

977.77911

305.8

[M]+

956.80389

331.7

[M]-

956.80499

331.7

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

Anhydrosorbitol trioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe