CID 23252201

2-beta-ethoxydihydrophytuberin

Structural Information

Molecular Formula
C19H32O5
SMILES
CCO[C@H]1C[C@@]2([C@@]3(O1)C[C@@H](CC[C@]3(CO2)C)C(C)(C)OC(=O)C)C
InChI
InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3/t14-,15-,17+,18-,19-/m1/s1
InChIKey
WZOSFKXVOJBVII-QWXYKEQDSA-N
Compound name
2-[(2R,3aR,5aS,8R,9aR)-2-ethoxy-3a,5a-dimethyl-3,5,6,7,8,9-hexahydro-2H-furo[2,3-i][2]benzofuran-8-yl]propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.23226 178.5
[M+Na]+ 363.21420 183.9
[M-H]- 339.21770 184.5
[M+NH4]+ 358.25880 200.5
[M+K]+ 379.18814 184.8
[M+H-H2O]+ 323.22224 176.5
[M+HCOO]- 385.22318 190.4
[M+CH3COO]- 399.23883 210.0
[M+Na-2H]- 361.19965 182.5
[M]+ 340.22443 182.4
[M]- 340.22553 182.4
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

No patent data available for this compound.