PubChemLite - Dg(36:3) (C39H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

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

InChIKey

DFOKQUYXEXANNU-VZTVXBHMSA-N

Compound name

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-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	260.1
[M+Na]+	641.51156	265.9
[M-H]-	617.51506	247.2
[M+NH4]+	636.55616	262.9
[M+K]+	657.48550	267.3
[M+H-H2O]+	601.51960	260.0
[M+HCOO]-	663.52054	263.3
[M+CH3COO]-	677.53619	265.7
[M+Na-2H]-	639.49701	243.9
[M]+	618.52179	258.9
[M]-	618.52289	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.52962

260.1

[M+Na]+

641.51156

265.9

[M-H]-

617.51506

247.2

[M+NH4]+

636.55616

262.9

[M+K]+

657.48550

267.3

[M+H-H2O]+

601.51960

260.0

[M+HCOO]-

663.52054

263.3

[M+CH3COO]-

677.53619

265.7

[M+Na-2H]-

639.49701

243.9

[M]+

618.52179

258.9

[M]-

618.52289

258.9

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

Dg(36:3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe