PubChemLite - 1-lignoceroyl-2-stearyl-3-nervonoyl-glycerol (C69H134O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C69H134O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-68(70)73-65-67(72-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)66-74-69(71)63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h25,28,67H,4-24,26-27,29-66H2,1-3H3/b28-25-/t67-/m1/s1

InChIKey

OJCDFARQYVDWBA-QJGHWQPCSA-N

Compound name

[(2S)-2-octadecoxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate

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]+	1044.0304	356.8
[M+Na]+	1066.0123	357.6
[M-H]-	1042.0158	331.8
[M+NH4]+	1061.0569	361.3
[M+K]+	1081.9863	372.1
[M+H-H2O]+	1026.0204	355.2
[M+HCOO]-	1088.0213	349.4
[M+CH3COO]-	1102.0370	345.2
[M+Na-2H]-	1063.9978	329.5
[M]+	1043.0226	359.8
[M]-	1043.0236	359.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1044.0304

356.8

[M+Na]+

1066.0123

357.6

[M-H]-

1042.0158

331.8

[M+NH4]+

1061.0569

361.3

[M+K]+

1081.9863

372.1

[M+H-H2O]+

1026.0204

355.2

[M+HCOO]-

1088.0213

349.4

[M+CH3COO]-

1102.0370

345.2

[M+Na-2H]-

1063.9978

329.5

[M]+

1043.0226

359.8

[M]-

1043.0236

359.8

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

1-lignoceroyl-2-stearyl-3-nervonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe