Schembl31469158 (C67H126O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(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-

InChIKey

CLBGGZJZUHLAAO-OUIRTYBUSA-N

Compound name

[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]+	1027.962676	349.0
[M+Na]+	1049.944618	351.4
[M-H]-	1025.948124	328.6
[M+NH4]+	1044.989223	356.5
[M+K]+	1065.918558	364.5
[M+H-H2O]+	1009.952660	348.5
[M+HCOO]-	1071.953601	341.5
[M+CH3COO]-	1085.969251	340.4
[M+Na-2H]-	1047.930066	323.7
[M]+	1026.95485142	352.2
[M]-	1026.95594858	352.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1027.962676

349.0

[M+Na]+

1049.944618

351.4

[M-H]-

1025.948124

328.6

[M+NH4]+

1044.989223

356.5

[M+K]+

1065.918558

364.5

[M+H-H2O]+

1009.952660

348.5

[M+HCOO]-

1071.953601

341.5

[M+CH3COO]-

1085.969251

340.4

[M+Na-2H]-

1047.930066

323.7

[M]+

1026.95485142

352.2

[M]-

1026.95594858

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