PubChemLite - Sorbitan diisostearate (C42H80O7)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](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/t37-,38+,41+,42+/m0/s1

InChIKey

ONJPCDHZCFGTSI-NJYHNNHUSA-N

Compound name

[(2R)-2-[(2S,3R,4S)-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	276.6
[M+Na]+	719.57962	283.8
[M-H]-	695.58312	267.5
[M+NH4]+	714.62422	282.9
[M+K]+	735.55356	285.9
[M+H-H2O]+	679.58766	279.9
[M+HCOO]-	741.58860	278.4
[M+CH3COO]-	755.60425	279.6
[M+Na-2H]-	717.56507	258.6
[M]+	696.58985	277.0
[M]-	696.59095	277.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.59768

276.6

[M+Na]+

719.57962

283.8

[M-H]-

695.58312

267.5

[M+NH4]+

714.62422

282.9

[M+K]+

735.55356

285.9

[M+H-H2O]+

679.58766

279.9

[M+HCOO]-

741.58860

278.4

[M+CH3COO]-

755.60425

279.6

[M+Na-2H]-

717.56507

258.6

[M]+

696.58985

277.0

[M]-

696.59095

277.0

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

Sorbitan diisostearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe