CID 165341664

Methyl (3ar,5r,7r,7as)-hexahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate

Structural Information

Molecular Formula
C11H18O5
SMILES
CC1(O[C@@H]2C[C@@H](C[C@H]([C@@H]2O1)O)C(=O)OC)C
InChI
InChI=1S/C11H18O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h6-9,12H,4-5H2,1-3H3/t6-,7-,8-,9+/m1/s1
InChIKey
LSABWISPPKVBHT-BGZDPUMWSA-N
Compound name
methyl (3aR,5R,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.11542 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12270 148.6
[M+Na]+ 253.10464 155.7
[M-H]- 229.10814 152.9
[M+NH4]+ 248.14924 168.5
[M+K]+ 269.07858 157.0
[M+H-H2O]+ 213.11268 145.2
[M+HCOO]- 275.11362 164.1
[M+CH3COO]- 289.12927 186.9
[M+Na-2H]- 251.09009 152.5
[M]+ 230.11487 149.9
[M]- 230.11597 149.9
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.