PubChemLite - 1-palmitoleoyl-2-eicsoatetraenoyl-3-nervonoyl-glycerol (C63H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-35-38-41-44-47-50-53-56-62(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)57-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24-28,36,39,60H,4-7,9-10,12-16,18-19,22-23,29-35,37-38,40-59H2,1-3H3/b11-8-,20-17-,24-21-,27-25-,28-26-,39-36-/t60-/m0/s1

InChIKey

MXQGPSRZEDBAOD-NLHFJXCOSA-N

Compound name

[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (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]+	963.83754	330.1
[M+Na]+	985.81948	335.5
[M-H]-	961.82298	314.3
[M+NH4]+	980.86408	338.7
[M+K]+	1001.7934	345.1
[M+H-H2O]+	945.82752	330.0
[M+HCOO]-	1007.8285	327.2
[M+CH3COO]-	1021.8441	327.6
[M+Na-2H]-	983.80493	308.0
[M]+	962.82971	331.8
[M]-	962.83081	331.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.83754

330.1

[M+Na]+

985.81948

335.5

[M-H]-

961.82298

314.3

[M+NH4]+

980.86408

338.7

[M+K]+

1001.7934

345.1

[M+H-H2O]+

945.82752

330.0

[M+HCOO]-

1007.8285

327.2

[M+CH3COO]-

1021.8441

327.6

[M+Na-2H]-

983.80493

308.0

[M]+

962.82971

331.8

[M]-

962.83081

331.8

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

1-palmitoleoyl-2-eicsoatetraenoyl-3-nervonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe