PubChemLite - Schembl29654050 (C51H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,18-19,22,48H,4-14,16-17,20-21,23-47H2,1-3H3/b18-15-,22-19-/t48-/m0/s1

InChIKey

OWWKGRVDSWDQHH-KEUYEOITSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	803.71228	302.7
[M+Na]+	825.69422	307.5
[M-H]-	801.69772	287.9
[M+NH4]+	820.73882	310.1
[M+K]+	841.66816	314.2
[M+H-H2O]+	785.70226	303.4
[M+HCOO]-	847.70320	300.7
[M+CH3COO]-	861.71885	301.9
[M+Na-2H]-	823.67967	282.7
[M]+	802.70445	303.8
[M]-	802.70555	303.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.71228

302.7

[M+Na]+

825.69422

307.5

[M-H]-

801.69772

287.9

[M+NH4]+

820.73882

310.1

[M+K]+

841.66816

314.2

[M+H-H2O]+

785.70226

303.4

[M+HCOO]-

847.70320

300.7

[M+CH3COO]-

861.71885

301.9

[M+Na-2H]-

823.67967

282.7

[M]+

802.70445

303.8

[M]-

802.70555

303.8

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

Schembl29654050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe