CID 443478

Levopimaradienal

Structural Information

Molecular Formula
C20H30O
SMILES
CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C
InChI
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChIKey
QAOPEXQKBQUUSQ-LWYYNNOASA-N
Compound name
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

286.22968 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.236956 171.4
[M+Na]+ 309.218898 176.5
[M-H]- 285.222404 175.3
[M+NH4]+ 304.263503 193.2
[M+K]+ 325.192838 172.1
[M+H-H2O]+ 269.226940 164.7
[M+HCOO]- 331.227881 183.7
[M+CH3COO]- 345.243531 206.0
[M+Na-2H]- 307.204346 173.5
[M]+ 286.22913142 167.0
[M]- 286.23022858 167.0
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