PubChemLite - 128230-18-2 (C43H80O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41,44H,3-16,21-40H2,1-2H3/b19-17-,20-18-

InChIKey

ZMUDBWLSVCKRHS-CLFAGFIQSA-N

Compound name

[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-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]+	677.60788	275.5
[M+Na]+	699.58982	280.0
[M-H]-	675.59332	260.3
[M+NH4]+	694.63442	277.9
[M+K]+	715.56376	283.5
[M+H-H2O]+	659.59786	274.9
[M+HCOO]-	721.59880	276.3
[M+CH3COO]-	735.61445	277.8
[M+Na-2H]-	697.57527	257.1
[M]+	676.60005	274.5
[M]-	676.60115	274.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.60788

275.5

[M+Na]+

699.58982

280.0

[M-H]-

675.59332

260.3

[M+NH4]+

694.63442

277.9

[M+K]+

715.56376

283.5

[M+H-H2O]+

659.59786

274.9

[M+HCOO]-

721.59880

276.3

[M+CH3COO]-

735.61445

277.8

[M+Na-2H]-

697.57527

257.1

[M]+

676.60005

274.5

[M]-

676.60115

274.5

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

128230-18-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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