PubChemLite - 1-eicosenoyl-2-palmitoyl-3-meadoyl-glycerol (C59H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h25-28,31,34,39,42,56H,4-24,29-30,32-33,35-38,40-41,43-55H2,1-3H3/b27-25-,28-26-,34-31-,42-39-

InChIKey

MRYMDAFAIBMLCO-DKDDBUPMSA-N

Compound name

[2-hexadecanoyloxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (Z)-icos-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]+	911.80623	328.9
[M+Na]+	933.78817	328.9
[M+NH4]+	928.83277	330.9
[M+K]+	949.76211	333.0
[M-H]-	909.79167	311.8
[M+Na-2H]-	931.77362	322.6
[M]+	910.79840	325.4
[M]-	910.79950	325.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

911.80623

328.9

[M+Na]+

933.78817

328.9

[M+NH4]+

928.83277

330.9

[M+K]+

949.76211

333.0

[M-H]-

909.79167

311.8

[M+Na-2H]-

931.77362

322.6

[M]+

910.79840

325.4

[M]-

910.79950

325.4

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

1-eicosenoyl-2-palmitoyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe