CID 10546578

Ns00097355

Structural Information

Molecular Formula
C20H26O6
SMILES
C[C@@H]1C[C@H]([C@@]23CO[C@@]2(CCC[C@@H]3[C@@]14C[C@@H](OC4=O)C5=COC=C5)CO)O
InChI
InChI=1S/C20H26O6/c1-12-7-16(22)20-11-25-18(20,10-21)5-2-3-15(20)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-16,21-22H,2-3,5,7-8,10-11H2,1H3/t12-,14-,15-,16-,18+,19-,20+/m1/s1
InChIKey
BWDPEGUHIBSSSY-PMKVJAKQSA-N
Compound name
(2aR,5'R,5aS,6R,7R,9R,9aR)-5'-(furan-3-yl)-9-hydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.17294 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.180216 173.1
[M+Na]+ 385.162158 177.6
[M-H]- 361.165664 182.8
[M+NH4]+ 380.206763 185.1
[M+K]+ 401.136098 179.7
[M+H-H2O]+ 345.170200 166.1
[M+HCOO]- 407.171141 181.8
[M+CH3COO]- 421.186791 182.8
[M+Na-2H]- 383.147606 175.5
[M]+ 362.17239142 180.5
[M]- 362.17348858 180.5
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.