PubChemLite - Dg(18:2(12y,14y)/0:0/18:1(9z)) (C39H66O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC#CC#CCCC)O

InChI

InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-7,9,11,13,15-16,18,20-36H2,1-2H3/b19-17-

InChIKey

SZFKAWPRRDCHKC-ZPHPHTNESA-N

Compound name

(2-hydroxy-3-octadeca-12,14-diynoyloxypropyl) (Z)-octadec-9-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]+	615.49828	281.5
[M+Na]+	637.48022	284.6
[M-H]-	613.48372	272.8
[M+NH4]+	632.52482	283.2
[M+K]+	653.45416	286.3
[M+H-H2O]+	597.48826	281.7
[M+HCOO]-	659.48920	283.8
[M+CH3COO]-	673.50485	260.4
[M+Na-2H]-	635.46567	272.6
[M]+	614.49045	281.1
[M]-	614.49155	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.49828

281.5

[M+Na]+

637.48022

284.6

[M-H]-

613.48372

272.8

[M+NH4]+

632.52482

283.2

[M+K]+

653.45416

286.3

[M+H-H2O]+

597.48826

281.7

[M+HCOO]-

659.48920

283.8

[M+CH3COO]-

673.50485

260.4

[M+Na-2H]-

635.46567

272.6

[M]+

614.49045

281.1

[M]-

614.49155

281.1

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

Dg(18:2(12y,14y)/0:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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