PubChemLite - 1-myristoleoyl-2-osbondoyl-3-vaccenoyl-glycerol (C57H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-30-25-23-20-17-14-11-8-5-2/h15-16,18-20,23-24,26,28-29,33,36,42,45,54H,4-14,17,21-22,25,27,30-32,34-35,37-41,43-44,46-53H2,1-3H3/b18-15-,19-16-,23-20-,26-24-,29-28-,36-33-,45-42-/t54-/m0/s1

InChIKey

WAPFCYGMDGWSFK-ASZWHXIDSA-N

Compound name

[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-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]+	877.72798	317.1
[M+Na]+	899.70992	318.6
[M+NH4]+	894.75452	319.1
[M+K]+	915.68386	322.0
[M-H]-	875.71342	303.0
[M+Na-2H]-	897.69537	312.7
[M]+	876.72015	314.6
[M]-	876.72125	314.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.72798

317.1

[M+Na]+

899.70992

318.6

[M+NH4]+

894.75452

319.1

[M+K]+

915.68386

322.0

[M-H]-

875.71342

303.0

[M+Na-2H]-

897.69537

312.7

[M]+

876.72015

314.6

[M]-

876.72125

314.6

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

1-myristoleoyl-2-osbondoyl-3-vaccenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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