PubChemLite - Schembl29949509 (C51H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,24-25,30,33,48H,4-15,17-18,20-23,26-29,31-32,34-47H2,1-3H3/b19-16-,25-24-,33-30-/t48-/m0/s1

InChIKey

XZDIJHNUVVFKCB-WYJCIRHSSA-N

Compound name

[(2S)-1-hexadecanoyloxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	801.69668	300.6
[M+Na]+	823.67862	306.1
[M-H]-	799.68212	286.8
[M+NH4]+	818.72322	308.4
[M+K]+	839.65256	312.3
[M+H-H2O]+	783.68666	301.4
[M+HCOO]-	845.68760	299.5
[M+CH3COO]-	859.70325	300.8
[M+Na-2H]-	821.66407	281.2
[M]+	800.68885	301.6
[M]-	800.68995	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.69668

300.6

[M+Na]+

823.67862

306.1

[M-H]-

799.68212

286.8

[M+NH4]+

818.72322

308.4

[M+K]+

839.65256

312.3

[M+H-H2O]+

783.68666

301.4

[M+HCOO]-

845.68760

299.5

[M+CH3COO]-

859.70325

300.8

[M+Na-2H]-

821.66407

281.2

[M]+

800.68885

301.6

[M]-

800.68995

301.6

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

Schembl29949509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe