CID 14890283

Piperenol b

Structural Information

Molecular Formula

C₂₁H₂₀O₇

SMILES

C1=CC=C(C=C1)C(=O)OCC2(C=CC(C(C2O)O)OC(=O)C3=CC=CC=C3)O

InChI

InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2

InChIKey

PCFGXGDGOLIQTE-UHFFFAOYSA-N

Compound name

(4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 384.1209 Da
Monoisotopic Mass: 1.5
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]+	385.128176	188.5
[M+Na]+	407.110118	192.7
[M-H]-	383.113624	193.9
[M+NH4]+	402.154723	198.9
[M+K]+	423.084058	190.0
[M+H-H2O]+	367.118160	179.9
[M+HCOO]-	429.119101	203.9
[M+CH3COO]-	443.134751	209.8
[M+Na-2H]-	405.095566	189.2
[M]+	384.12035142	187.8
[M]-	384.12144858	187.8

Literature stripe

literature stripe

Patent stripe

patents stripe