PubChemLite - Lmgl02010320 (C39H68O5)

Structural Information

Molecular Formula

SMILES

[2H]C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(C(O)(C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([2H])[2H])[2H])[2H]

InChI

InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/i35D2,36D2,37D

InChIKey

LYPGMYIQHDZFFD-JTAZZAPCSA-N

Compound name

[1,1,2,3,3-pentadeuterio-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	622.54538	249.5
[M+Na]+	644.52732	253.9
[M-H]-	620.53082	240.0
[M+NH4]+	639.57192	253.2
[M+K]+	660.50126	257.9
[M+H-H2O]+	604.53536	243.9
[M+HCOO]-	666.53630	259.0
[M+CH3COO]-	680.55195	265.5
[M+Na-2H]-	642.51277	233.9
[M]+	621.53755	252.7
[M]-	621.53865	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.54538

249.5

[M+Na]+

644.52732

253.9

[M-H]-

620.53082

240.0

[M+NH4]+

639.57192

253.2

[M+K]+

660.50126

257.9

[M+H-H2O]+

604.53536

243.9

[M+HCOO]-

666.53630

259.0

[M+CH3COO]-

680.55195

265.5

[M+Na-2H]-

642.51277

233.9

[M]+

621.53755

252.7

[M]-

621.53865

252.7

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

Lmgl02010320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe