CID 315114

(-)-phytuberin

Structural Information

Molecular Formula
C17H26O4
SMILES
CC(=O)OC(C)(C)C1CCC2(COC3(C2(C1)OC=C3)C)C
InChI
InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3
InChIKey
YARAJYKHRCCDLG-UHFFFAOYSA-N
Compound name
2-(3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl)propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

294.1831 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 167.0
[M+Na]+ 317.17232 173.6
[M-H]- 293.17582 173.6
[M+NH4]+ 312.21692 190.8
[M+K]+ 333.14626 174.1
[M+H-H2O]+ 277.18036 164.7
[M+HCOO]- 339.18130 181.0
[M+CH3COO]- 353.19695 200.4
[M+Na-2H]- 315.15777 172.8
[M]+ 294.18255 169.8
[M]- 294.18365 169.8
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