PubChemLite - Dg(15:0/24:1(15z)/0:0) (C42H80O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C42H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,40,43H,3-16,19-39H2,1-2H3/b18-17-/t40-/m0/s1

InChIKey

SHYXNKCINZKAKS-JCEJMGBYSA-N

Compound name

[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-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]+	665.60788	274.5
[M+Na]+	687.58982	278.6
[M-H]-	663.59332	258.8
[M+NH4]+	682.63442	276.6
[M+K]+	703.56376	282.1
[M+H-H2O]+	647.59786	274.0
[M+HCOO]-	709.59880	274.8
[M+CH3COO]-	723.61445	276.2
[M+Na-2H]-	685.57527	256.0
[M]+	664.60005	273.7
[M]-	664.60115	273.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.60788

274.5

[M+Na]+

687.58982

278.6

[M-H]-

663.59332

258.8

[M+NH4]+

682.63442

276.6

[M+K]+

703.56376

282.1

[M+H-H2O]+

647.59786

274.0

[M+HCOO]-

709.59880

274.8

[M+CH3COO]-

723.61445

276.2

[M+Na-2H]-

685.57527

256.0

[M]+

664.60005

273.7

[M]-

664.60115

273.7

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

Dg(15:0/24:1(15z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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