CID 2724453

(3ar,4s,5r,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2h-cyclopenta[b]furan-2-one

Structural Information

Molecular Formula
C8H12O4
SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)CO)O
InChI
InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1
InChIKey
VYTZWRCSPHQSFX-GBNDHIKLSA-N
Compound name
(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

212
Patents

172.07356 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 134.4
[M+Na]+ 195.06278 142.3
[M-H]- 171.06628 137.0
[M+NH4]+ 190.10738 156.9
[M+K]+ 211.03672 141.3
[M+H-H2O]+ 155.07082 131.3
[M+HCOO]- 217.07176 153.2
[M+CH3COO]- 231.08741 173.1
[M+Na-2H]- 193.04823 136.9
[M]+ 172.07301 133.0
[M]- 172.07411 133.0
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