CID 162082

Pentenomycin 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-NJGYIYPDSA-N
Compound name
(4S,5S)-4,5-dihydroxy-5-(hydroxymethyl)cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
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

patents stripe