PubChemLite - 45326-01-0 (C71H138O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C71H138O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-68(73)76-65-71(64-72,66-77-69(74)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-78-70(75)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h72H,4-67H2,1-3H3

InChIKey

VKOJUMXWQCTCFG-UHFFFAOYSA-N

Compound name

[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate

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]+	1104.0516	360.4
[M+Na]+	1126.0335	358.6
[M-H]-	1102.0370	338.0
[M+NH4]+	1121.0781	365.7
[M+K]+	1142.0075	375.2
[M+H-H2O]+	1086.0416	356.2
[M+HCOO]-	1148.0425	351.3
[M+CH3COO]-	1162.0582	350.1
[M+Na-2H]-	1124.0190	331.7
[M]+	1103.0438	365.8
[M]-	1103.0448	365.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1104.0516

360.4

[M+Na]+

1126.0335

358.6

[M-H]-

1102.0370

338.0

[M+NH4]+

1121.0781

365.7

[M+K]+

1142.0075

375.2

[M+H-H2O]+

1086.0416

356.2

[M+HCOO]-

1148.0425

351.3

[M+CH3COO]-

1162.0582

350.1

[M+Na-2H]-

1124.0190

331.7

[M]+

1103.0438

365.8

[M]-

1103.0448

365.8

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

45326-01-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe