PubChemLite - 1-osbondoyl-2-eicosenoyl-3-stearyl-glycerol (C63H112O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C63H112O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,32,34,38,41,47,50,61H,4-15,17-18,20-24,27,30-31,33,35-37,39-40,42-46,48-49,51-60H2,1-3H3/b19-16-,28-25-,29-26-,34-32-,41-38-,50-47-/t61-/m1/s1

InChIKey

PUZHVGYKYYGDMS-JMRFTNCESA-N

Compound name

[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	949.85823	329.6
[M+Na]+	971.84017	334.3
[M-H]-	947.84367	310.7
[M+NH4]+	966.88477	335.4
[M+K]+	987.81411	344.0
[M+H-H2O]+	931.84821	328.6
[M+HCOO]-	993.84915	328.3
[M+CH3COO]-	1007.8648	326.9
[M+Na-2H]-	969.82562	306.7
[M]+	948.85040	330.5
[M]-	948.85150	330.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

949.85823

329.6

[M+Na]+

971.84017

334.3

[M-H]-

947.84367

310.7

[M+NH4]+

966.88477

335.4

[M+K]+

987.81411

344.0

[M+H-H2O]+

931.84821

328.6

[M+HCOO]-

993.84915

328.3

[M+CH3COO]-

1007.8648

326.9

[M+Na-2H]-

969.82562

306.7

[M]+

948.85040

330.5

[M]-

948.85150

330.5

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

1-osbondoyl-2-eicosenoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe