CID 169607

Elenolic acid

Structural Information

Molecular Formula
C11H14O6
SMILES
C[C@H]1[C@H]([C@@H](C(=CO1)C(=O)OC)CC(=O)O)C=O
InChI
InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)/t6-,7-,8+/m0/s1
InChIKey
MQFAJBBHEYTHKF-BIIVOSGPSA-N
Compound name
2-[(2S,3S,4S)-3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

45
References

384
Patents

242.07904 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08632 148.9
[M+Na]+ 265.06826 155.9
[M-H]- 241.07176 152.0
[M+NH4]+ 260.11286 164.6
[M+K]+ 281.04220 156.5
[M+H-H2O]+ 225.07630 143.3
[M+HCOO]- 287.07724 167.5
[M+CH3COO]- 301.09289 190.4
[M+Na-2H]- 263.05371 150.6
[M]+ 242.07849 152.0
[M]- 242.07959 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.