PubChemLite - 1-stearoyl-2-docosahexaenoyl-sn-glycerol (C43H72O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1

InChIKey

LBDXVTOFXXDOGH-KXYFHQNYSA-N

Compound name

[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	669.54524	267.2
[M+Na]+	691.52718	274.2
[M-H]-	667.53068	255.4
[M+NH4]+	686.57178	271.0
[M+K]+	707.50112	275.9
[M+H-H2O]+	651.53522	266.9
[M+HCOO]-	713.53616	271.5
[M+CH3COO]-	727.55181	273.0
[M+Na-2H]-	689.51263	251.0
[M]+	668.53741	265.5
[M]-	668.53851	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.54524

267.2

[M+Na]+

691.52718

274.2

[M-H]-

667.53068

255.4

[M+NH4]+

686.57178

271.0

[M+K]+

707.50112

275.9

[M+H-H2O]+

651.53522

266.9

[M+HCOO]-

713.53616

271.5

[M+CH3COO]-

727.55181

273.0

[M+Na-2H]-

689.51263

251.0

[M]+

668.53741

265.5

[M]-

668.53851

265.5

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

1-stearoyl-2-docosahexaenoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe