CID 131753163

Piperenol c

Structural Information

Molecular Formula

C₂₂H₂₄O₁₀

SMILES

CC(=O)OC1C=C(C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C2=CC=CC=C2

InChI

InChI=1S/C22H24O10/c1-12(23)29-18-10-17(11-28-22(27)16-8-6-5-7-9-16)19(30-13(2)24)21(32-15(4)26)20(18)31-14(3)25/h5-10,18-21H,11H2,1-4H3

InChIKey

DNKKICSBPVSNIP-UHFFFAOYSA-N

Compound name

(3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 448.13693 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

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]+	449.144206	195.6
[M+Na]+	471.126148	199.0
[M-H]-	447.129654	201.5
[M+NH4]+	466.170753	203.8
[M+K]+	487.100088	201.0
[M+H-H2O]+	431.134190	187.0
[M+HCOO]-	493.135131	212.3
[M+CH3COO]-	507.150781	230.2
[M+Na-2H]-	469.111596	190.8
[M]+	448.13638142	203.8
[M]-	448.13747858	203.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.