PubChemLite - 1-oleoyl-2-stearoyl-sn-glycerol (C39H74O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-/t37-/m0/s1

InChIKey

QFAYEXQEVKDUJW-DGZCRLAFSA-N

Compound name

[(2S)-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate

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]+	623.56093	267.2
[M+Na]+	645.54287	267.8
[M+NH4]+	640.58747	267.8
[M+K]+	661.51681	268.0
[M-H]-	621.54637	252.2
[M+Na-2H]-	643.52832	265.3
[M]+	622.55310	263.4
[M]-	622.55420	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.56093

267.2

[M+Na]+

645.54287

267.8

[M+NH4]+

640.58747

267.8

[M+K]+

661.51681

268.0

[M-H]-

621.54637

252.2

[M+Na-2H]-

643.52832

265.3

[M]+

622.55310

263.4

[M]-

622.55420

263.4

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

1-oleoyl-2-stearoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe