CID 198259

Pentenomycin ii

Structural Information

Molecular Formula
C8H10O5
SMILES
CC(=O)O[C@H]1C=CC(=O)[C@@]1(CO)O
InChI
InChI=1S/C8H10O5/c1-5(10)13-7-3-2-6(11)8(7,12)4-9/h2-3,7,9,12H,4H2,1H3/t7-,8+/m0/s1
InChIKey
AGNRGFRAFJOXHH-JGVFFNPUSA-N
Compound name
[(1S,5S)-5-hydroxy-5-(hydroxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.05283 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.060106 135.1
[M+Na]+ 209.042048 143.8
[M-H]- 185.045554 136.7
[M+NH4]+ 204.086653 157.4
[M+K]+ 225.015988 142.7
[M+H-H2O]+ 169.050090 131.7
[M+HCOO]- 231.051031 156.7
[M+CH3COO]- 245.066681 174.2
[M+Na-2H]- 207.027496 138.8
[M]+ 186.05228142 136.4
[M]- 186.05337858 136.4
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