PubChemLite - Dg(18:4(6z,9z,12z,15z)/20:1(11z)/0:0) (C41H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,25,27,39,42H,3-5,7,9-11,13,15-16,20,22-24,26,28-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-,27-25-/t39-/m0/s1

InChIKey

ZBBDDOJAGFGYPL-AFXYGYGOSA-N

Compound name

[(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z)-icos-11-enoate

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]+	643.52962	264.8
[M+Na]+	665.51156	267.1
[M+NH4]+	660.55616	265.2
[M+K]+	681.48550	267.3
[M-H]-	641.51506	252.2
[M+Na-2H]-	663.49701	264.1
[M]+	642.52179	262.0
[M]-	642.52289	262.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.52962

264.8

[M+Na]+

665.51156

267.1

[M+NH4]+

660.55616

265.2

[M+K]+

681.48550

267.3

[M-H]-

641.51506

252.2

[M+Na-2H]-

663.49701

264.1

[M]+

642.52179

262.0

[M]-

642.52289

262.0

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

Dg(18:4(6z,9z,12z,15z)/20:1(11z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe