1,2-dinervonoyl-rac-glycerol (C51H96O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C51H96O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49,52H,3-16,21-48H2,1-2H3/b19-17-,20-18-/t49-/m0/s1

InChIKey

SOWAPPIVBQCDGN-BTOFNRAGSA-N

Compound name

[(2S)-3-hydroxy-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]+	789.733046	300.8
[M+Na]+	811.714988	304.0
[M-H]-	787.718494	282.6
[M+NH4]+	806.759593	303.2
[M+K]+	827.688928	310.8
[M+H-H2O]+	771.723030	299.5
[M+HCOO]-	833.723971	298.7
[M+CH3COO]-	847.739621	298.8
[M+Na-2H]-	809.700436	279.4
[M]+	788.72522142	300.2
[M]-	788.72631858	300.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.733046

300.8

[M+Na]+

811.714988

304.0

[M-H]-

787.718494

282.6

[M+NH4]+

806.759593

303.2

[M+K]+

827.688928

310.8

[M+H-H2O]+

771.723030

299.5

[M+HCOO]-

833.723971

298.7

[M+CH3COO]-

847.739621

298.8

[M+Na-2H]-

809.700436

279.4

[M]+

788.72522142

300.2

[M]-

788.72631858

300.2

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

1,2-dinervonoyl-rac-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe