CID 50919314

Chembl3402653

Structural Information

Molecular Formula
C21H30O
SMILES
CCCCCC1=CC(=C(C=C1)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
InChI
InChI=1S/C21H30O/c1-5-6-7-8-17-10-12-19(21(22)14-17)20-13-16(4)9-11-18(20)15(2)3/h10,12-14,18,20,22H,2,5-9,11H2,1,3-4H3/t18-,20+/m0/s1
InChIKey
OANGEIYPAQYPQV-AZUAARDMSA-N
Compound name
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

298.22968 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.23696 176.9
[M+Na]+ 321.21890 189.8
[M+NH4]+ 316.26350 185.0
[M+K]+ 337.19284 181.1
[M-H]- 297.22240 181.2
[M+Na-2H]- 319.20435 182.6
[M]+ 298.22913 180.0
[M]- 298.23023 180.0
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