CID 11067365

(+)-acutifolin a

Structural Information

Molecular Formula
C20H22O4
SMILES
CC(=CC[C@@]12[C@@H](CC[C@@](C1=O)(C=CC2=O)O)C3=CC=C(C=C3)O)C
InChI
InChI=1S/C20H22O4/c1-13(2)7-12-20-16(14-3-5-15(21)6-4-14)8-10-19(24,18(20)23)11-9-17(20)22/h3-7,9,11,16,21,24H,8,10,12H2,1-2H3/t16-,19-,20-/m0/s1
InChIKey
LDQGHYBYTNQNFR-VDGAXYAQSA-N
Compound name
(1S,5S,8S)-5-hydroxy-8-(4-hydroxyphenyl)-1-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

326.1518 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 176.7
[M+Na]+ 349.14102 183.6
[M-H]- 325.14452 179.9
[M+NH4]+ 344.18562 195.0
[M+K]+ 365.11496 178.6
[M+H-H2O]+ 309.14906 170.7
[M+HCOO]- 371.15000 190.0
[M+CH3COO]- 385.16565 205.6
[M+Na-2H]- 347.12647 179.6
[M]+ 326.15125 174.6
[M]- 326.15235 174.6
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