PubChemLite - Lmgl03010012 (C54H102O6)

Structural Information

Molecular Formula

SMILES

[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h21,24,51H,4-20,22-23,25-50H2,1-3H3/b24-21-/i49D2,50D2,51D

InChIKey

OWYYELCHNALRQZ-ADIIQMQPSA-N

Compound name

[1,1,2,3,3-pentadeuterio-3-heptadecanoyloxy-2-[(Z)-heptadec-10-enoyl]oxypropyl] heptadecanoate

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]+	852.80628	304.7
[M+Na]+	874.78822	306.4
[M-H]-	850.79172	290.5
[M+NH4]+	869.83282	312.3
[M+K]+	890.76216	317.8
[M+H-H2O]+	834.79626	299.5
[M+HCOO]-	896.79720	306.2
[M+CH3COO]-	910.81285	311.7
[M+Na-2H]-	872.77367	283.3
[M]+	851.79845	311.1
[M]-	851.79955	311.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

852.80628

304.7

[M+Na]+

874.78822

306.4

[M-H]-

850.79172

290.5

[M+NH4]+

869.83282

312.3

[M+K]+

890.76216

317.8

[M+H-H2O]+

834.79626

299.5

[M+HCOO]-

896.79720

306.2

[M+CH3COO]-

910.81285

311.7

[M+Na-2H]-

872.77367

283.3

[M]+

851.79845

311.1

[M]-

851.79955

311.1

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

Lmgl03010012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe