PubChemLite - Schembl31695579 (C63H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h27,35,60H,4-26,28-34,36-59H2,1-3H3/b35-27-/t60-/m0/s1

InChIKey

JCJXSYIZXLFKNX-IUALHSBXSA-N

Compound name

[(2S)-3-octadecanoyloxy-2-[(Z)-octadec-9-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]+	973.91578	340.2
[M+Na]+	995.89772	342.6
[M-H]-	971.90122	320.4
[M+NH4]+	990.94232	347.4
[M+K]+	1011.8717	354.6
[M+H-H2O]+	955.90576	339.9
[M+HCOO]-	1017.9067	333.2
[M+CH3COO]-	1031.9224	332.1
[M+Na-2H]-	993.88317	315.6
[M]+	972.90795	343.0
[M]-	972.90905	343.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

973.91578

340.2

[M+Na]+

995.89772

342.6

[M-H]-

971.90122

320.4

[M+NH4]+

990.94232

347.4

[M+K]+

1011.8717

354.6

[M+H-H2O]+

955.90576

339.9

[M+HCOO]-

1017.9067

333.2

[M+CH3COO]-

1031.9224

332.1

[M+Na-2H]-

993.88317

315.6

[M]+

972.90795

343.0

[M]-

972.90905

343.0

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

Schembl31695579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe