PubChemLite - Schembl29670370 (C52H98O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h24-25,49H,4-23,26-48H2,1-3H3/b25-24-/t49-/m0/s1

InChIKey

LJWLZNNKGFHCMA-AHTWSVOLSA-N

Compound name

[(2S)-1-pentadecanoyloxy-3-tetradecanoyloxypropan-2-yl] (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]+	819.74358	307.9
[M+Na]+	841.72552	312.0
[M-H]-	817.72902	292.0
[M+NH4]+	836.77012	315.0
[M+K]+	857.69946	319.5
[M+H-H2O]+	801.73356	308.5
[M+HCOO]-	863.73450	304.7
[M+CH3COO]-	877.75015	305.5
[M+Na-2H]-	839.71097	287.1
[M]+	818.73575	309.3
[M]-	818.73685	309.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.74358

307.9

[M+Na]+

841.72552

312.0

[M-H]-

817.72902

292.0

[M+NH4]+

836.77012

315.0

[M+K]+

857.69946

319.5

[M+H-H2O]+

801.73356

308.5

[M+HCOO]-

863.73450

304.7

[M+CH3COO]-

877.75015

305.5

[M+Na-2H]-

839.71097

287.1

[M]+

818.73575

309.3

[M]-

818.73685

309.3

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

Schembl29670370

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe