PubChemLite - 1-nervonoyl-2-nervonoyl-3-g-linolenoyl-glycerol (C69H124O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,40,46,49,66H,4-17,19-20,22-24,30-39,41-45,47-48,50-65H2,1-3H3/b21-18-,28-25-,29-26-,40-27-,49-46-/t66-/m1/s1

InChIKey

PTQUKRHBBNRIKP-BQNCEQPLSA-N

Compound name

[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]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]+	1049.9471	357.2
[M+Na]+	1071.9290	356.7
[M+NH4]+	1066.9736	358.9
[M+K]+	1087.9030	362.6
[M-H]-	1047.9325	337.7
[M+Na-2H]-	1069.9145	348.3
[M]+	1048.9393	353.4
[M]-	1048.9403	353.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1049.9471

357.2

[M+Na]+

1071.9290

356.7

[M+NH4]+

1066.9736

358.9

[M+K]+

1087.9030

362.6

[M-H]-

1047.9325

337.7

[M+Na-2H]-

1069.9145

348.3

[M]+

1048.9393

353.4

[M]-

1048.9403

353.4

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

1-nervonoyl-2-nervonoyl-3-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe