PubChemLite - Schembl29653967 (C52H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h19,22,49H,4-18,20-21,23-48H2,1-3H3/b22-19-/t49-/m0/s1

InChIKey

KWXJMBTWCDOOOM-FMXLGRSFSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-pentadecanoyloxypropyl] (Z)-octadec-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.

Schembl29653967

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe