CID 10856233

13042-39-2

Structural Information

Molecular Formula
C8H12O5
SMILES
CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChI
InChI=1S/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKey
ASUQMWUAFHPXOG-ULAWRXDQSA-N
Compound name
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

117
Patents

188.06847 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.075746 137.4
[M+Na]+ 211.057688 144.5
[M-H]- 187.061194 141.7
[M+NH4]+ 206.102293 158.3
[M+K]+ 227.031628 146.3
[M+H-H2O]+ 171.065730 134.3
[M+HCOO]- 233.066671 156.0
[M+CH3COO]- 247.082321 177.0
[M+Na-2H]- 209.043136 140.8
[M]+ 188.06792142 138.9
[M]- 188.06901858 138.9
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