CID 460087

Puupehedione

Structural Information

Molecular Formula
C21H26O3
SMILES
C[C@]12CCCC([C@@H]1CC[C@]3(C2=CC4=CC(=O)C(=O)C=C4O3)C)(C)C
InChI
InChI=1S/C21H26O3/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/h10-12,17H,5-9H2,1-4H3/t17-,20-,21-/m0/s1
InChIKey
QLFLHSQZFRDPFM-YYWHXJBOSA-N
Compound name
(4aS,6aS,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

326.1882 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 175.1
[M+Na]+ 349.17742 183.6
[M-H]- 325.18092 181.2
[M+NH4]+ 344.22202 197.0
[M+K]+ 365.15136 180.0
[M+H-H2O]+ 309.18546 167.0
[M+HCOO]- 371.18640 185.7
[M+CH3COO]- 385.20205 185.6
[M+Na-2H]- 347.16287 180.5
[M]+ 326.18765 173.1
[M]- 326.18875 173.1
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