1-palmitoyl-2-docosahexaenoyl-3-osbondoyl-glycerol (C63H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-34,38-39,41-42,47-48,50-51,60H,4-7,9-10,12-15,18,21-24,29-30,35-37,40,43-46,49,52-59H2,1-3H3/b11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,41-38-,42-39-,50-47-,51-48-

InChIKey

LSBAYMYULGHGQO-SWHCVYIGSA-N

Compound name

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (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]+	953.759276	322.3
[M+Na]+	975.741218	330.7
[M-H]-	951.744724	310.6
[M+NH4]+	970.785823	332.5
[M+K]+	991.715158	337.9
[M+H-H2O]+	935.749260	322.4
[M+HCOO]-	997.750201	323.6
[M+CH3COO]-	1011.765851	322.8
[M+Na-2H]-	973.726666	302.5
[M]+	952.75145142	322.9
[M]-	952.75254858	322.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

953.759276

322.3

[M+Na]+

975.741218

330.7

[M-H]-

951.744724

310.6

[M+NH4]+

970.785823

332.5

[M+K]+

991.715158

337.9

[M+H-H2O]+

935.749260

322.4

[M+HCOO]-

997.750201

323.6

[M+CH3COO]-

1011.765851

322.8

[M+Na-2H]-

973.726666

302.5

[M]+

952.75145142

322.9

[M]-

952.75254858

322.9

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

1-palmitoyl-2-docosahexaenoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe