PubChemLite - 1-osbondoyl-2-erucoyl-3-stearyl-glycerol (C65H116O5)

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)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C65H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,33,35,40,43,49,52,63H,4-15,17-18,20-24,27,30-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b19-16-,28-25-,29-26-,35-33-,43-40-,52-49-/t63-/m1/s1

InChIKey

UCZNBIGDYFWEDG-OFGBTHDTSA-N

Compound name

[(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-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]+	977.88954	335.1
[M+Na]+	999.87148	339.5
[M-H]-	975.87498	315.5
[M+NH4]+	994.91608	340.9
[M+K]+	1015.8454	350.0
[M+H-H2O]+	959.87952	334.0
[M+HCOO]-	1021.8805	333.2
[M+CH3COO]-	1035.8961	331.7
[M+Na-2H]-	997.85693	311.5
[M]+	976.88171	336.3
[M]-	976.88281	336.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

977.88954

335.1

[M+Na]+

999.87148

339.5

[M-H]-

975.87498

315.5

[M+NH4]+

994.91608

340.9

[M+K]+

1015.8454

350.0

[M+H-H2O]+

959.87952

334.0

[M+HCOO]-

1021.8805

333.2

[M+CH3COO]-

1035.8961

331.7

[M+Na-2H]-

997.85693

311.5

[M]+

976.88171

336.3

[M]-

976.88281

336.3

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

1-osbondoyl-2-erucoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe