CID 3010924

(4r,4ar,6s,7r,7as)-6,7-dihydroxy-4-methyl-4,4a,5,6,7,7a-hexahydro-3h-cyclopenta[c]pyran-1-one

Structural Information

Molecular Formula
C9H14O4
SMILES
C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@H]2O)O
InChI
InChI=1S/C9H14O4/c1-4-3-13-9(12)7-5(4)2-6(10)8(7)11/h4-8,10-11H,2-3H2,1H3/t4-,5+,6-,7-,8-/m0/s1
InChIKey
IJBVYUXUJZKFLV-BJNUKLAGSA-N
Compound name
(4R,4aR,6S,7R,7aS)-6,7-dihydroxy-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

186.0892 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 137.5
[M+Na]+ 209.07842 145.2
[M-H]- 185.08192 140.1
[M+NH4]+ 204.12302 158.1
[M+K]+ 225.05236 144.0
[M+H-H2O]+ 169.08646 133.8
[M+HCOO]- 231.08740 153.9
[M+CH3COO]- 245.10305 177.4
[M+Na-2H]- 207.06387 140.2
[M]+ 186.08865 134.8
[M]- 186.08975 134.8
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

No patent data available for this compound.