CID 10899285

Methylenomycin a

Structural Information

Molecular Formula
C9H10O4
SMILES
C[C@]12[C@@H](C(=C)C(=O)[C@]1(O2)C)C(=O)O
InChI
InChI=1S/C9H10O4/c1-4-5(7(11)12)8(2)9(3,13-8)6(4)10/h5H,1H2,2-3H3,(H,11,12)/t5-,8-,9+/m0/s1
InChIKey
HBECYYFDLZZMPL-WLGLDCGKSA-N
Compound name
(1S,2R,5S)-1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

113
Patents

182.0579 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 139.8
[M+Na]+ 205.04712 151.0
[M+NH4]+ 200.09172 150.1
[M+K]+ 221.02106 147.2
[M-H]- 181.05062 147.3
[M+Na-2H]- 203.03257 146.1
[M]+ 182.05735 144.8
[M]- 182.05845 144.8
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

patents stripe