Dg(18:1(11z)/14:1(9z)/0:0) (C35H64O5)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12-13,15,33,36H,3-9,11,14,16-32H2,1-2H3/b12-10-,15-13-/t33-/m0/s1

InChIKey

DYCDNJCBFMRHHF-HEMZHSSGSA-N

Compound name

[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-octadec-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]+	565.482676	248.6
[M+Na]+	587.464618	254.5
[M-H]-	563.468124	236.4
[M+NH4]+	582.509223	251.2
[M+K]+	603.438558	254.8
[M+H-H2O]+	547.472660	249.0
[M+HCOO]-	609.473601	252.5
[M+CH3COO]-	623.489251	255.8
[M+Na-2H]-	585.450066	233.6
[M]+	564.47485142	247.8
[M]-	564.47594858	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.482676

248.6

[M+Na]+

587.464618

254.5

[M-H]-

563.468124

236.4

[M+NH4]+

582.509223

251.2

[M+K]+

603.438558

254.8

[M+H-H2O]+

547.472660

249.0

[M+HCOO]-

609.473601

252.5

[M+CH3COO]-

623.489251

255.8

[M+Na-2H]-

585.450066

233.6

[M]+

564.47485142

247.8

[M]-

564.47594858

247.8

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

Dg(18:1(11z)/14:1(9z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe