CID 139595006

Ns00065398

Structural Information

Molecular Formula
C18H22O5
SMILES
C1COC2(O1)C[C@@H]3C[C@@H]([C@H](C3C2)CO)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C18H22O5/c19-11-15-14-10-18(21-6-7-22-18)9-13(14)8-16(15)23-17(20)12-4-2-1-3-5-12/h1-5,13-16,19H,6-11H2/t13-,14?,15-,16-/m0/s1
InChIKey
FYOSUIUCEARTOE-PBBYBOOSSA-N
Compound name
[(1'R,2'S,3'aS)-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.14673 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.154006 173.9
[M+Na]+ 341.135948 178.9
[M-H]- 317.139454 183.2
[M+NH4]+ 336.180553 193.0
[M+K]+ 357.109888 178.0
[M+H-H2O]+ 301.143990 170.3
[M+HCOO]- 363.144931 189.9
[M+CH3COO]- 377.160581 184.9
[M+Na-2H]- 339.121396 172.8
[M]+ 318.14618142 173.1
[M]- 318.14727858 173.1
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.