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

11
Patents

286.22968 Da
Monoisotopic Mass

4.4
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

No literature data available for this compound.

Patent stripe

patents stripe