PubChemLite - 1-lignoceroyl-2-stearyl-3-eicosenoyl-glycerol (C65H126O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C65H126O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(67)70-62-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)61-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h26,29,63H,4-25,27-28,30-62H2,1-3H3/b29-26-/t63-/m1/s1

InChIKey

ZNYAJMOCHKDOEI-GDMFYWOWSA-N

Compound name

[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-octadecoxypropyl] tetracosanoate

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]+	987.96778	345.9
[M+Na]+	1009.9497	347.4
[M-H]-	985.95322	322.3
[M+NH4]+	1004.9943	350.4
[M+K]+	1025.9237	360.2
[M+H-H2O]+	969.95776	344.6
[M+HCOO]-	1031.9587	339.8
[M+CH3COO]-	1045.9744	336.1
[M+Na-2H]-	1007.9352	319.8
[M]+	986.95995	348.2
[M]-	986.96105	348.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

987.96778

345.9

[M+Na]+

1009.9497

347.4

[M-H]-

985.95322

322.3

[M+NH4]+

1004.9943

350.4

[M+K]+

1025.9237

360.2

[M+H-H2O]+

969.95776

344.6

[M+HCOO]-

1031.9587

339.8

[M+CH3COO]-

1045.9744

336.1

[M+Na-2H]-

1007.9352

319.8

[M]+

986.95995

348.2

[M]-

986.96105

348.2

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

1-lignoceroyl-2-stearyl-3-eicosenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe