PubChemLite - 1-hexadecanoyl-2-(8z,11z,14z-eicosatrienoyl)-sn-glycerol (C39H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40H,3-10,12,14-16,19,21,23-36H2,1-2H3/b13-11-,18-17-,22-20-/t37-/m0/s1

InChIKey

XYIQDUUJTXPBFG-JKUSIIDJSA-N

Compound name

[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	619.52962	262.6
[M+Na]+	641.51156	264.1
[M+NH4]+	636.55616	263.1
[M+K]+	657.48550	264.2
[M-H]-	617.51506	249.1
[M+Na-2H]-	639.49701	261.6
[M]+	618.52179	259.3
[M]-	618.52289	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.52962

262.6

[M+Na]+

641.51156

264.1

[M+NH4]+

636.55616

263.1

[M+K]+

657.48550

264.2

[M-H]-

617.51506

249.1

[M+Na-2H]-

639.49701

261.6

[M]+

618.52179

259.3

[M]-

618.52289

259.3

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

1-hexadecanoyl-2-(8z,11z,14z-eicosatrienoyl)-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe