PubChemLite - Chembl448268 (C43H78O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1

InChIKey

QOCWWAJCODFCIV-OSTDEYQUSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	755.56678	285.3
[M+Na]+	777.54872	284.1
[M+NH4]+	772.59332	283.4
[M+K]+	793.52266	284.9
[M-H]-	753.55222	274.3
[M+Na-2H]-	775.53417	282.6
[M]+	754.55895	282.1
[M]-	754.56005	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.56678

285.3

[M+Na]+

777.54872

284.1

[M+NH4]+

772.59332

283.4

[M+K]+

793.52266

284.9

[M-H]-

753.55222

274.3

[M+Na-2H]-

775.53417

282.6

[M]+

754.55895

282.1

[M]-

754.56005

282.1

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

Chembl448268

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe