PubChemLite - Schembl31469137 (C52H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C52H94O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,49H,4-15,17-18,21-22,24,27-48H2,1-3H3/b19-16-,23-20-,26-25-/t49-/m0/s1

InChIKey

VLOZZRNLFJQZFU-RLFYQNGLSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-pentadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	815.71228	303.7
[M+Na]+	837.69422	309.0
[M-H]-	813.69772	289.5
[M+NH4]+	832.73882	311.4
[M+K]+	853.66816	315.6
[M+H-H2O]+	797.70226	304.4
[M+HCOO]-	859.70320	302.2
[M+CH3COO]-	873.71885	303.4
[M+Na-2H]-	835.67967	283.9
[M]+	814.70445	304.7
[M]-	814.70555	304.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

815.71228

303.7

[M+Na]+

837.69422

309.0

[M-H]-

813.69772

289.5

[M+NH4]+

832.73882

311.4

[M+K]+

853.66816

315.6

[M+H-H2O]+

797.70226

304.4

[M+HCOO]-

859.70320

302.2

[M+CH3COO]-

873.71885

303.4

[M+Na-2H]-

835.67967

283.9

[M]+

814.70445

304.7

[M]-

814.70555

304.7

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

Schembl31469137

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe