PubChemLite - 1-myristoleoyl-2-stearoyl-3-myristoleoyl-glycerol (C49H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C49H90O6/c1-4-7-10-13-16-19-22-23-24-25-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2)45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3/h14-15,17-18,46H,4-13,16,19-45H2,1-3H3/b17-14-,18-15-

InChIKey

SUULOBBNKKDUQV-UBTQEXSZSA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl octadecanoate

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]+	775.68105	301.0
[M+Na]+	797.66299	301.0
[M+NH4]+	792.70759	303.3
[M+K]+	813.63693	303.5
[M-H]-	773.66649	285.6
[M+Na-2H]-	795.64844	297.0
[M]+	774.67322	297.6
[M]-	774.67432	297.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.68105

301.0

[M+Na]+

797.66299

301.0

[M+NH4]+

792.70759

303.3

[M+K]+

813.63693

303.5

[M-H]-

773.66649

285.6

[M+Na-2H]-

795.64844

297.0

[M]+

774.67322

297.6

[M]-

774.67432

297.6

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

1-myristoleoyl-2-stearoyl-3-myristoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe