PubChemLite - Sorbitan, diisooctadecanoate (C42H80O7)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)OC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C42H80O7/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)47-34-38(42-41(46)37(43)33-48-42)49-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43,46H,5-34H2,1-4H3

InChIKey

ONJPCDHZCFGTSI-UHFFFAOYSA-N

Compound name

[2-(3,4-dihydroxyoxolan-2-yl)-2-(16-methylheptadecanoyloxy)ethyl] 16-methylheptadecanoate

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]+	697.59768	278.3
[M+Na]+	719.57962	277.9
[M+NH4]+	714.62422	279.2
[M+K]+	735.55356	278.6
[M-H]-	695.58312	266.3
[M+Na-2H]-	717.56507	276.2
[M]+	696.58985	275.2
[M]-	696.59095	275.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.59768

278.3

[M+Na]+

719.57962

277.9

[M+NH4]+

714.62422

279.2

[M+K]+

735.55356

278.6

[M-H]-

695.58312

266.3

[M+Na-2H]-

717.56507

276.2

[M]+

696.58985

275.2

[M]-

696.59095

275.2

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

Sorbitan, diisooctadecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe