PubChemLite - 1-pentadecanoyl-2-osbondoyl-3-palmitoyl-glycerol (C56H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-35-38-41-44-47-50-56(59)62-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,32,35,41,44,53H,4-15,17-18,20-24,27,30-31,33-34,36-40,42-43,45-52H2,1-3H3/b19-16-,26-25-,29-28-,35-32-,44-41-/t53-/m0/s1

InChIKey

XKSWGAFXYBUVNV-MSAOHRCTSA-N

Compound name

[(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	867.74358	317.6
[M+Na]+	889.72552	318.4
[M+NH4]+	884.77012	319.7
[M+K]+	905.69946	321.8
[M-H]-	865.72902	302.3
[M+Na-2H]-	887.71097	312.7
[M]+	866.73575	314.7
[M]-	866.73685	314.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.74358

317.6

[M+Na]+

889.72552

318.4

[M+NH4]+

884.77012

319.7

[M+K]+

905.69946

321.8

[M-H]-

865.72902

302.3

[M+Na-2H]-

887.71097

312.7

[M]+

866.73575

314.7

[M]-

866.73685

314.7

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

1-pentadecanoyl-2-osbondoyl-3-palmitoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe