PubChemLite - Chebi:177088 (C33H56O6)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC

InChI

InChI=1S/C33H56O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-26-32(35)38-29-30(39-33(36)27-23-9-6-3)28-37-31(34)25-22-8-5-2/h7,10,12-13,15-16,30H,4-6,8-9,11,14,17-29H2,1-3H3/b10-7-,13-12-,16-15-

InChIKey

XEZJFBZAAMYFDF-OONBLLCPSA-N

Compound name

2,3-di(hexanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	549.41498	241.5
[M+Na]+	571.39692	250.0
[M-H]-	547.40042	234.3
[M+NH4]+	566.44152	249.5
[M+K]+	587.37086	248.8
[M+H-H2O]+	531.40496	244.1
[M+HCOO]-	593.40590	247.2
[M+CH3COO]-	607.42155	252.4
[M+Na-2H]-	569.38237	229.4
[M]+	548.40715	242.0
[M]-	548.40825	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.41498

241.5

[M+Na]+

571.39692

250.0

[M-H]-

547.40042

234.3

[M+NH4]+

566.44152

249.5

[M+K]+

587.37086

248.8

[M+H-H2O]+

531.40496

244.1

[M+HCOO]-

593.40590

247.2

[M+CH3COO]-

607.42155

252.4

[M+Na-2H]-

569.38237

229.4

[M]+

548.40715

242.0

[M]-

548.40825

242.0

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

Chebi:177088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe