PubChemLite - 1-erucoyl-2-eicsoatetraenoyl-3-nervonoyl-glycerol (C69H122O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-30,42,45,66H,4-8,10-11,13-17,19-20,22-24,31-41,43-44,46-65H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,30-27-,45-42-/t66-/m0/s1

InChIKey

QVTAHMZQBBCISB-FKKPZWMSSA-N

Compound name

[(2R)-3-[(Z)-docos-13-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]+	1047.9315	355.7
[M+Na]+	1069.9134	355.6
[M+NH4]+	1064.9580	357.4
[M+K]+	1085.8874	361.4
[M-H]-	1045.9169	337.0
[M+Na-2H]-	1067.8989	347.2
[M]+	1046.9237	352.1
[M]-	1046.9247	352.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1047.9315

355.7

[M+Na]+

1069.9134

355.6

[M+NH4]+

1064.9580

357.4

[M+K]+

1085.8874

361.4

[M-H]-

1045.9169

337.0

[M+Na-2H]-

1067.8989

347.2

[M]+

1046.9237

352.1

[M]-

1046.9247

352.1

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

1-erucoyl-2-eicsoatetraenoyl-3-nervonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe