PubChemLite - Ascorbic acid dipalmitate (C38H68O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)OC(=O)CCCCCCCCCCCCCCC)O)O

InChI

InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1

InChIKey

TUYRNAGGIJZRNM-LBHUVFDKSA-N

Compound name

[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 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]+	653.49868	262.6
[M+Na]+	675.48062	269.7
[M-H]-	651.48412	253.9
[M+NH4]+	670.52522	267.2
[M+K]+	691.45456	268.7
[M+H-H2O]+	635.48866	265.4
[M+HCOO]-	697.48960	271.5
[M+CH3COO]-	711.50525	269.5
[M+Na-2H]-	673.46607	245.3
[M]+	652.49085	262.9
[M]-	652.49195	262.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.49868

262.6

[M+Na]+

675.48062

269.7

[M-H]-

651.48412

253.9

[M+NH4]+

670.52522

267.2

[M+K]+

691.45456

268.7

[M+H-H2O]+

635.48866

265.4

[M+HCOO]-

697.48960

271.5

[M+CH3COO]-

711.50525

269.5

[M+Na-2H]-

673.46607

245.3

[M]+

652.49085

262.9

[M]-

652.49195

262.9

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

Ascorbic acid dipalmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe