PubChemLite - 1-eicosenoyl-2-meadoyl-3-eicosenoyl-glycerol (C63H112O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,36,39,45,48,60H,4-24,31-35,37-38,40-44,46-47,49-59H2,1-3H3/b28-25-,29-26-,30-27-,39-36-,48-45-

InChIKey

SPCLMIMPBVSZFZ-YGHLKGMQSA-N

Compound name

[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(Z)-icos-11-enoyl]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]+	965.85318	339.4
[M+Na]+	987.83512	339.5
[M+NH4]+	982.87972	341.3
[M+K]+	1003.8091	344.3
[M-H]-	963.83862	321.8
[M+Na-2H]-	985.82057	332.3
[M]+	964.84535	336.0
[M]-	964.84645	336.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

965.85318

339.4

[M+Na]+

987.83512

339.5

[M+NH4]+

982.87972

341.3

[M+K]+

1003.8091

344.3

[M-H]-

963.83862

321.8

[M+Na-2H]-

985.82057

332.3

[M]+

964.84535

336.0

[M]-

964.84645

336.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe