PubChemLite - Dg(20:3(5z,8z,11z)/16:0/0:0) (C39H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,20,22,25,27,37,40H,3-16,19,21,23-24,26,28-36H2,1-2H3/b18-17-,22-20-,27-25-/t37-/m0/s1

InChIKey

BDNSPISIOGDGPS-NECMUMLTSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-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.

Dg(20:3(5z,8z,11z)/16:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe