PubChemLite - Sorbitan, dihexadecanoate (C38H72O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]1[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C38H72O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)44-34(31-39)38-37(33(40)32-43-38)45-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-40H,3-32H2,1-2H3/t33-,34+,37+,38+/m0/s1

InChIKey

DNTMJTROKXRBDM-UUWWDYFTSA-N

Compound name

[(2R,3R,4S)-2-[(1R)-1-hexadecanoyloxy-2-hydroxyethyl]-4-hydroxyoxolan-3-yl] hexadecanoate

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]+	641.53511	264.7
[M+Na]+	663.51705	271.6
[M-H]-	639.52055	254.1
[M+NH4]+	658.56165	267.9
[M+K]+	679.49099	271.0
[M+H-H2O]+	623.52509	267.3
[M+HCOO]-	685.52603	272.8
[M+CH3COO]-	699.54168	267.3
[M+Na-2H]-	661.50250	246.9
[M]+	640.52728	264.7
[M]-	640.52838	264.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.53511

264.7

[M+Na]+

663.51705

271.6

[M-H]-

639.52055

254.1

[M+NH4]+

658.56165

267.9

[M+K]+

679.49099

271.0

[M+H-H2O]+

623.52509

267.3

[M+HCOO]-

685.52603

272.8

[M+CH3COO]-

699.54168

267.3

[M+Na-2H]-

661.50250

246.9

[M]+

640.52728

264.7

[M]-

640.52838

264.7

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

Sorbitan, dihexadecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe