CID 72536

Puupehenone

Structural Information

Molecular Formula
C21H28O3
SMILES
C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C=C4C=C(C(=O)C=C4O3)O)C)(C)C
InChI
InChI=1S/C21H28O3/c1-19(2)7-5-8-20(3)17(19)6-9-21(4)18(20)11-13-10-14(22)15(23)12-16(13)24-21/h10-12,17-18,22H,5-9H2,1-4H3/t17-,18+,20-,21-/m0/s1
InChIKey
LOCMLXSTDCXZFJ-YHELAOLJSA-N
Compound name
(4aS,6aS,12aR,12bS)-10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

28
Patents

328.20386 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 177.6
[M+Na]+ 351.19308 185.5
[M-H]- 327.19658 182.3
[M+NH4]+ 346.23768 198.8
[M+K]+ 367.16702 181.6
[M+H-H2O]+ 311.20112 169.9
[M+HCOO]- 373.20206 186.5
[M+CH3COO]- 387.21771 187.4
[M+Na-2H]- 349.17853 182.6
[M]+ 328.20331 174.6
[M]- 328.20441 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