PubChemLite - Unii-oy2jjk1bn9 (C42H78O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C42H78O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)48-37-39(43)35-47-36-40(44)38-49-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3/b19-17-,20-18-

InChIKey

AZPFEYANVWPOHJ-CLFAGFIQSA-N

Compound name

[2-hydroxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl] (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]+	695.58205	276.2
[M+Na]+	717.56399	279.3
[M-H]-	693.56749	263.7
[M+NH4]+	712.60859	279.4
[M+K]+	733.53793	282.8
[M+H-H2O]+	677.57203	275.4
[M+HCOO]-	739.57297	273.2
[M+CH3COO]-	753.58862	276.7
[M+Na-2H]-	715.54944	257.3
[M]+	694.57422	274.7
[M]-	694.57532	274.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.58205

276.2

[M+Na]+

717.56399

279.3

[M-H]-

693.56749

263.7

[M+NH4]+

712.60859

279.4

[M+K]+

733.53793

282.8

[M+H-H2O]+

677.57203

275.4

[M+HCOO]-

739.57297

273.2

[M+CH3COO]-

753.58862

276.7

[M+Na-2H]-

715.54944

257.3

[M]+

694.57422

274.7

[M]-

694.57532

274.7

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

Unii-oy2jjk1bn9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe