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]+ 231.122696 148.6
[M+Na]+ 253.104638 155.7
[M-H]- 229.108144 152.9
[M+NH4]+ 248.149243 168.5
[M+K]+ 269.078578 157.0
[M+H-H2O]+ 213.112680 145.2
[M+HCOO]- 275.113621 164.1
[M+CH3COO]- 289.129271 186.9
[M+Na-2H]- 251.090086 152.5
[M]+ 230.11487142 149.9
[M]- 230.11596858 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.