CID 15601426

Phytuberol

Structural Information

Molecular Formula
C15H24O3
SMILES
C[C@@]12CC[C@H](C[C@]13[C@@](C=CO3)(OC2)C)C(C)(C)O
InChI
InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3/t11-,13+,14-,15-/m1/s1
InChIKey
ZOEXGOVAOFIZLY-FAAHXZRKSA-N
Compound name
2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

252.17255 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.179826 156.8
[M+Na]+ 275.161768 163.9
[M-H]- 251.165274 162.3
[M+NH4]+ 270.206373 181.7
[M+K]+ 291.135708 163.4
[M+H-H2O]+ 235.169810 154.5
[M+HCOO]- 297.170751 170.6
[M+CH3COO]- 311.186401 190.5
[M+Na-2H]- 273.147216 163.9
[M]+ 252.17200142 157.0
[M]- 252.17309858 157.0
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