CID 443479

Abietal

Structural Information

Molecular Formula
C20H30O
SMILES
CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O
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/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChIKey
HOFSYSONRIGEAC-LWYYNNOASA-N
Compound name
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

84
Patents

286.22968 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.23696 171.4
[M+Na]+ 309.21890 176.5
[M-H]- 285.22240 175.3
[M+NH4]+ 304.26350 193.2
[M+K]+ 325.19284 172.1
[M+H-H2O]+ 269.22694 164.7
[M+HCOO]- 331.22788 183.7
[M+CH3COO]- 345.24353 206.0
[M+Na-2H]- 307.20435 173.5
[M]+ 286.22913 167.0
[M]- 286.23023 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