PubChemLite - 1-pentadecanoyl-2-nervonoyl-3-osbondoyl-glycerol (C64H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C64H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-46-49-52-55-58-64(67)70-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,33,35,39,42,48,51,61H,4-16,18-19,21-24,29-32,34,36-38,40-41,43-47,49-50,52-60H2,1-3H3/b20-17-,27-25-,28-26-,35-33-,42-39-,51-48-/t61-/m0/s1

InChIKey

BMMOJBKBLCUZIT-MUWVUYTMSA-N

Compound name

[(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-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]+	977.85318	332.8
[M+Na]+	999.83512	338.1
[M-H]-	975.83862	316.7
[M+NH4]+	994.87972	341.5
[M+K]+	1015.8091	348.1
[M+H-H2O]+	959.84316	332.7
[M+HCOO]-	1021.8441	329.7
[M+CH3COO]-	1035.8598	330.0
[M+Na-2H]-	997.82057	310.4
[M]+	976.84535	334.7
[M]-	976.84645	334.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

977.85318

332.8

[M+Na]+

999.83512

338.1

[M-H]-

975.83862

316.7

[M+NH4]+

994.87972

341.5

[M+K]+

1015.8091

348.1

[M+H-H2O]+

959.84316

332.7

[M+HCOO]-

1021.8441

329.7

[M+CH3COO]-

1035.8598

330.0

[M+Na-2H]-

997.82057

310.4

[M]+

976.84535

334.7

[M]-

976.84645

334.7

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

1-pentadecanoyl-2-nervonoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe