PubChemLite - 18:3-16:0-mgdg (C43H76O10)

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\C/C=C\CC

InChI

InChI=1S/C43H76O10/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/h5,7,11,13,17-18,36-37,40-44,47-49H,3-4,6,8-10,12,14-16,19-35H2,1-2H3/b7-5-,13-11-,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1

InChIKey

OYPVEICJGOKWFP-FAFOYRQUSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	753.55108	280.3
[M+Na]+	775.53302	282.5
[M-H]-	751.53652	272.3
[M+NH4]+	770.57762	281.8
[M+K]+	791.50696	284.0
[M+H-H2O]+	735.54106	280.0
[M+HCOO]-	797.54200	287.2
[M+CH3COO]-	811.55765	283.1
[M+Na-2H]-	773.51847	259.8
[M]+	752.54325	277.6
[M]-	752.54435	277.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.55108

280.3

[M+Na]+

775.53302

282.5

[M-H]-

751.53652

272.3

[M+NH4]+

770.57762

281.8

[M+K]+

791.50696

284.0

[M+H-H2O]+

735.54106

280.0

[M+HCOO]-

797.54200

287.2

[M+CH3COO]-

811.55765

283.1

[M+Na-2H]-

773.51847

259.8

[M]+

752.54325

277.6

[M]-

752.54435

277.6

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

18:3-16:0-mgdg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe