CID 25203072

Palustral

Structural Information

Molecular Formula
C20H30O
SMILES
CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@](C3CC2)(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/h12-14,18H,5-11H2,1-4H3/t18?,19-,20+/m0/s1
InChIKey
MDWQSNIQXHNTCK-NRRUETGQSA-N
Compound name
(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

286.22968 Da
Monoisotopic Mass

4.4
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

No literature data available for this compound.

Patent stripe

patents stripe