PubChemLite - Tripentaerythritol octaacetate (C31H48O18)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(COCC(COC(=O)C)(COC(=O)C)COC(=O)C)(COCC(COC(=O)C)(COC(=O)C)COC(=O)C)COC(=O)C

InChI

InChI=1S/C31H48O18/c1-21(32)42-13-29(14-43-22(2)33,9-40-11-30(15-44-23(3)34,16-45-24(4)35)17-46-25(5)36)10-41-12-31(18-47-26(6)37,19-48-27(7)38)20-49-28(8)39/h9-20H2,1-8H3

InChIKey

KIHWEJRBZHVCJV-UHFFFAOYSA-N

Compound name

[3-acetyloxy-2,2-bis[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]propyl] acetate

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]+	709.29134	274.7
[M+Na]+	731.27328	279.1
[M-H]-	707.27678	289.8
[M+NH4]+	726.31788	301.9
[M+K]+	747.24722	281.5
[M+H-H2O]+	691.28132	275.5
[M+HCOO]-	753.28226	273.5
[M+CH3COO]-	767.29791	269.8
[M+Na-2H]-	729.25873	262.2
[M]+	708.28351	289.1
[M]-	708.28461	289.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.29134

274.7

[M+Na]+

731.27328

279.1

[M-H]-

707.27678

289.8

[M+NH4]+

726.31788

301.9

[M+K]+

747.24722

281.5

[M+H-H2O]+

691.28132

275.5

[M+HCOO]-

753.28226

273.5

[M+CH3COO]-

767.29791

269.8

[M+Na-2H]-

729.25873

262.2

[M]+

708.28351

289.1

[M]-

708.28461

289.1

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

Tripentaerythritol octaacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe