CID 15383325

(1r,2s,5r)-2-isopropyl-5-methylcyclohexyl (2r,5r)-5-hydroxy-1,3-oxathiolane-2-carboxylate

Structural Information

Molecular Formula
C14H24O4S
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2O[C@H](CS2)O)C(C)C
InChI
InChI=1S/C14H24O4S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14-15H,4-7H2,1-3H3/t9-,10+,11-,12-,14-/m1/s1
InChIKey
KXKDZLRTIFHOHW-CYRBOEJBSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

288.13953 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14681 168.4
[M+Na]+ 311.12875 171.9
[M-H]- 287.13225 173.5
[M+NH4]+ 306.17335 184.4
[M+K]+ 327.10269 171.1
[M+H-H2O]+ 271.13679 163.2
[M+HCOO]- 333.13773 177.9
[M+CH3COO]- 347.15338 197.1
[M+Na-2H]- 309.11420 163.1
[M]+ 288.13898 167.4
[M]- 288.14008 167.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe