PubChemLite - 1-pentadecanoyl-2-meadoyl-3-erucoyl-glycerol (C60H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,34,36,42,45,57H,4-24,29-33,35,37-41,43-44,46-56H2,1-3H3/b27-25-,28-26-,36-34-,45-42-/t57-/m0/s1

InChIKey

BCXLFBRHHDNPAA-DYZAWLEYSA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-pentadecanoyloxypropyl] (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]+	925.82188	325.4
[M+Na]+	947.80382	330.0
[M-H]-	923.80732	309.0
[M+NH4]+	942.84842	333.4
[M+K]+	963.77776	339.4
[M+H-H2O]+	907.81186	325.5
[M+HCOO]-	969.81280	321.9
[M+CH3COO]-	983.82845	322.2
[M+Na-2H]-	945.78927	303.3
[M]+	924.81405	327.1
[M]-	924.81515	327.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

925.82188

325.4

[M+Na]+

947.80382

330.0

[M-H]-

923.80732

309.0

[M+NH4]+

942.84842

333.4

[M+K]+

963.77776

339.4

[M+H-H2O]+

907.81186

325.5

[M+HCOO]-

969.81280

321.9

[M+CH3COO]-

983.82845

322.2

[M+Na-2H]-

945.78927

303.3

[M]+

924.81405

327.1

[M]-

924.81515

327.1

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

1-pentadecanoyl-2-meadoyl-3-erucoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe