CID 10261204

5-epipentenomycin i

Structural Information

Molecular Formula
C6H8O4
SMILES
C1=CC(=O)[C@]([C@H]1O)(CO)O
InChI
InChI=1S/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2/t4-,6+/m0/s1
InChIKey
NCKMZWFKQTWDTD-UJURSFKZSA-N
Compound name
(4S,5R)-4,5-dihydroxy-5-(hydroxymethyl)cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

14
Patents

144.04225 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.049526 125.3
[M+Na]+ 167.031468 134.4
[M-H]- 143.034974 125.7
[M+NH4]+ 162.076073 148.7
[M+K]+ 183.005408 132.4
[M+H-H2O]+ 127.039510 122.3
[M+HCOO]- 189.040451 146.5
[M+CH3COO]- 203.056101 164.1
[M+Na-2H]- 165.016916 130.5
[M]+ 144.04170142 123.9
[M]- 144.04279858 123.9
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

No patent data available for this compound.