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

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=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/h18,20,37,40H,3-17,19,21-36H2,1-2H3/b20-18-/t37-/m0/s1

InChIKey

SAEPUUXWQQNLGN-LVVMQYBKSA-N

Compound name

[(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 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	264.5
[M+Na]+	645.54287	269.1
[M-H]-	621.54637	250.0
[M+NH4]+	640.58747	266.7
[M+K]+	661.51681	271.4
[M+H-H2O]+	605.55091	264.3
[M+HCOO]-	667.55185	266.0
[M+CH3COO]-	681.56750	268.1
[M+Na-2H]-	643.52832	247.3
[M]+	622.55310	263.7
[M]-	622.55420	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.56093

264.5

[M+Na]+

645.54287

269.1

[M-H]-

621.54637

250.0

[M+NH4]+

640.58747

266.7

[M+K]+

661.51681

271.4

[M+H-H2O]+

605.55091

264.3

[M+HCOO]-

667.55185

266.0

[M+CH3COO]-

681.56750

268.1

[M+Na-2H]-

643.52832

247.3

[M]+

622.55310

263.7

[M]-

622.55420

263.7

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

1-stearoyl-2-oleoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe