PubChemLite - Schembl4655447 (C65H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h25-29,36,62H,4-24,30-35,37-61H2,1-3H3/b28-25-,29-26-,36-27-

InChIKey

ORGIHWPKLCKFKC-OBVJRCHMSA-N

Compound name

[3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-13-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]+	997.91578	341.4
[M+Na]+	1019.8977	344.7
[M-H]-	995.90122	322.5
[M+NH4]+	1014.9423	349.2
[M+K]+	1035.8717	356.6
[M+H-H2O]+	979.90576	341.1
[M+HCOO]-	1041.9067	335.4
[M+CH3COO]-	1055.9224	335.0
[M+Na-2H]-	1017.8832	317.2
[M]+	996.90795	344.1
[M]-	996.90905	344.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

997.91578

341.4

[M+Na]+

1019.8977

344.7

[M-H]-

995.90122

322.5

[M+NH4]+

1014.9423

349.2

[M+K]+

1035.8717

356.6

[M+H-H2O]+

979.90576

341.1

[M+HCOO]-

1041.9067

335.4

[M+CH3COO]-

1055.9224

335.0

[M+Na-2H]-

1017.8832

317.2

[M]+

996.90795

344.1

[M]-

996.90905

344.1

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

Schembl4655447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe