PubChemLite - Triacetyl-pat (C35H36O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC(C/C=C/C=C/C=C/CC#CC(C#CC/C=C/C=C/C=C/C/C=C/C(C#C)OC(=O)C)OC(=O)C)C#C

InChI

InChI=1S/C35H36O6/c1-6-33(39-30(3)36)26-22-18-14-10-8-9-11-16-20-24-28-35(41-32(5)38)29-25-21-17-13-12-15-19-23-27-34(7-2)40-31(4)37/h1-2,8-17,19,22-23,26,33-35H,18,20-21,27H2,3-5H3/b9-8+,14-10+,15-12+,16-11+,17-13+,23-19+,26-22+

InChIKey

RHYRAAUUQAEZRB-PPMRZHSFSA-N

Compound name

[(5E,7E,9E,18E,20E,22E,25E)-14,27-diacetyloxynonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayn-3-yl] 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]+	553.25844	339.5
[M+Na]+	575.24038	341.6
[M-H]-	551.24388	339.5
[M+NH4]+	570.28498	341.7
[M+K]+	591.21432	341.4
[M+H-H2O]+	535.24842	178.0
[M+HCOO]-	597.24936	340.6
[M+CH3COO]-	611.26501	253.0
[M+Na-2H]-	573.22583	179.6
[M]+	552.25061	339.5
[M]-	552.25171	339.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.25844

339.5

[M+Na]+

575.24038

341.6

[M-H]-

551.24388

339.5

[M+NH4]+

570.28498

341.7

[M+K]+

591.21432

341.4

[M+H-H2O]+

535.24842

178.0

[M+HCOO]-

597.24936

340.6

[M+CH3COO]-

611.26501

253.0

[M+Na-2H]-

573.22583

179.6

[M]+

552.25061

339.5

[M]-

552.25171

339.5

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

Triacetyl-pat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe