CID 92231

Spathulenol

Structural Information

Molecular Formula
C15H24O
SMILES
C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O
InChI
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
InChIKey
FRMCCTDTYSRUBE-BGPZULBFSA-N
Compound name
(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

83
References

858
Patents

220.18271 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 145.1
[M+Na]+ 243.17193 154.8
[M+NH4]+ 238.21653 156.7
[M+K]+ 259.14587 149.9
[M-H]- 219.17543 153.1
[M+Na-2H]- 241.15738 151.7
[M]+ 220.18216 150.1
[M]- 220.18326 150.1
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