PubChemLite - Mayolene-16 (C34H60O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H60O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-27-31-34(37)38-32(28-24-20-8-6-4-2)29-25-21-17-16-18-22-26-30-33(35)36/h6,8,24-25,28-29,32H,3-5,7,9-23,26-27,30-31H2,1-2H3,(H,35,36)/b8-6-,28-24-,29-25-/t32-/m0/s1

InChIKey

XHGMWSVXYAFIMA-IPBGHUMISA-N

Compound name

(9Z,11R,12Z,15Z)-11-hexadecanoyloxyoctadeca-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]+	533.45644	239.8
[M+Na]+	555.43838	247.0
[M-H]-	531.44188	228.1
[M+NH4]+	550.48298	242.0
[M+K]+	571.41232	246.5
[M+H-H2O]+	515.44642	240.2
[M+HCOO]-	577.44736	244.9
[M+CH3COO]-	591.46301	250.6
[M+Na-2H]-	553.42383	226.3
[M]+	532.44861	238.9
[M]-	532.44971	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.45644

239.8

[M+Na]+

555.43838

247.0

[M-H]-

531.44188

228.1

[M+NH4]+

550.48298

242.0

[M+K]+

571.41232

246.5

[M+H-H2O]+

515.44642

240.2

[M+HCOO]-

577.44736

244.9

[M+CH3COO]-

591.46301

250.6

[M+Na-2H]-

553.42383

226.3

[M]+

532.44861

238.9

[M]-

532.44971

238.9

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

Mayolene-16

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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