CID 9906318

Ethyl (3ar,7r,7ar)-2,2-diethyl-3a,6,7,7a-tetrahydro-7-[(methylsulfonyl)oxy]-1,3-benzodioxole-5-carboxylate

Structural Information

Molecular Formula
C15H24O7S
SMILES
CCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OS(=O)(=O)C)C(=O)OCC)CC
InChI
InChI=1S/C15H24O7S/c1-5-15(6-2)20-11-8-10(14(16)19-7-3)9-12(13(11)21-15)22-23(4,17)18/h8,11-13H,5-7,9H2,1-4H3/t11-,12-,13-/m1/s1
InChIKey
ACWOABVIOKTVCQ-JHJVBQTASA-N
Compound name
ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

348.12427 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13155 174.9
[M+Na]+ 371.11349 181.8
[M-H]- 347.11699 180.2
[M+NH4]+ 366.15809 191.1
[M+K]+ 387.08743 183.1
[M+H-H2O]+ 331.12153 171.6
[M+HCOO]- 393.12247 186.5
[M+CH3COO]- 407.13812 208.0
[M+Na-2H]- 369.09894 178.3
[M]+ 348.12372 184.4
[M]- 348.12482 184.4
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.