PubChemLite - Mayolene-18 (C36H64O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](/C=C\CCCCCCCC(=O)O)/C=C\C/C=C\CC

InChI

InChI=1S/C36H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-29-33-36(39)40-34(30-26-22-8-6-4-2)31-27-23-19-18-20-24-28-32-35(37)38/h6,8,26-27,30-31,34H,3-5,7,9-25,28-29,32-33H2,1-2H3,(H,37,38)/b8-6-,30-26-,31-27-/t34-/m0/s1

InChIKey

RFJCITQJURPJMT-INOIBKDBSA-N

Compound name

(9Z,11R,12Z,15Z)-11-octadecanoyloxyoctadeca-9,12,15-trienoic acid

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]+	561.48775	246.7
[M+Na]+	583.46969	253.5
[M-H]-	559.47319	234.2
[M+NH4]+	578.51429	248.8
[M+K]+	599.44363	253.9
[M+H-H2O]+	543.47773	246.8
[M+HCOO]-	605.47867	251.0
[M+CH3COO]-	619.49432	256.2
[M+Na-2H]-	581.45514	232.3
[M]+	560.47992	245.6
[M]-	560.48102	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.48775

246.7

[M+Na]+

583.46969

253.5

[M-H]-

559.47319

234.2

[M+NH4]+

578.51429

248.8

[M+K]+

599.44363

253.9

[M+H-H2O]+

543.47773

246.8

[M+HCOO]-

605.47867

251.0

[M+CH3COO]-

619.49432

256.2

[M+Na-2H]-

581.45514

232.3

[M]+

560.47992

245.6

[M]-

560.48102

245.6

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

Mayolene-18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe