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

0
Patents

384.1209 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 188.5
[M+Na]+ 407.11012 192.7
[M-H]- 383.11362 193.9
[M+NH4]+ 402.15472 198.9
[M+K]+ 423.08406 190.0
[M+H-H2O]+ 367.11816 179.9
[M+HCOO]- 429.11910 203.9
[M+CH3COO]- 443.13475 209.8
[M+Na-2H]- 405.09557 189.2
[M]+ 384.12035 187.8
[M]- 384.12145 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.