CID 14890277

Piperenol a

Structural Information

Molecular Formula
C21H20O7
SMILES
C1=CC=C(C=C1)C(=O)OCC2=CC(C(C(C2O)OC(=O)C3=CC=CC=C3)O)O
InChI
InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2
InChIKey
ZOJARMGZFXZIBH-UHFFFAOYSA-N
Compound name
(5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

384.1209 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 187.1
[M+Na]+ 407.11012 191.1
[M-H]- 383.11362 192.5
[M+NH4]+ 402.15472 195.7
[M+K]+ 423.08406 188.1
[M+H-H2O]+ 367.11816 178.0
[M+HCOO]- 429.11910 202.6
[M+CH3COO]- 443.13475 211.6
[M+Na-2H]- 405.09557 186.0
[M]+ 384.12035 186.4
[M]- 384.12145 186.4
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

patents stripe