PubChemLite - Schembl31469158 (C67H126O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-38-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,38,64H,4-17,19-20,22-26,28-37,39-63H2,1-3H3/b21-18-,38-27-/t64-/m0/s1

InChIKey

CLBGGZJZUHLAAO-WRKXUXNMSA-N

Compound name

[(2S)-3-docosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]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]+	1027.9627	349.0
[M+Na]+	1049.9446	351.4
[M-H]-	1025.9481	328.6
[M+NH4]+	1044.9892	356.5
[M+K]+	1065.9186	364.5
[M+H-H2O]+	1009.9527	348.5
[M+HCOO]-	1071.9536	341.5
[M+CH3COO]-	1085.9693	340.4
[M+Na-2H]-	1047.9301	323.7
[M]+	1026.9549	352.2
[M]-	1026.9559	352.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1027.9627

349.0

[M+Na]+

1049.9446

351.4

[M-H]-

1025.9481

328.6

[M+NH4]+

1044.9892

356.5

[M+K]+

1065.9186

364.5

[M+H-H2O]+

1009.9527

348.5

[M+HCOO]-

1071.9536

341.5

[M+CH3COO]-

1085.9693

340.4

[M+Na-2H]-

1047.9301

323.7

[M]+

1026.9549

352.2

[M]-

1026.9559

352.2

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

Schembl31469158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe