CID 490412

(1r,2r,5s)-2-formyl-5-{[(methoxyacetyl)oxy]methyl}-1,2-dimethylcyclopentanecarboxylic acid

Structural Information

Molecular Formula
C13H20O6
SMILES
C[C@]1(CC[C@@H]([C@@]1(C)C(=O)O)COC(=O)COC)C=O
InChI
InChI=1S/C13H20O6/c1-12(8-14)5-4-9(13(12,2)11(16)17)6-19-10(15)7-18-3/h8-9H,4-7H2,1-3H3,(H,16,17)/t9-,12+,13+/m1/s1
InChIKey
RUGHXZPLEISFPM-ICCXJUOJSA-N
Compound name
(1R,2R,5S)-2-formyl-5-[(2-methoxyacetyl)oxymethyl]-1,2-dimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.12598 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.13326 157.3
[M+Na]+ 295.11520 164.1
[M-H]- 271.11870 159.4
[M+NH4]+ 290.15980 178.6
[M+K]+ 311.08914 163.8
[M+H-H2O]+ 255.12324 154.5
[M+HCOO]- 317.12418 176.7
[M+CH3COO]- 331.13983 194.0
[M+Na-2H]- 293.10065 158.8
[M]+ 272.12543 161.6
[M]- 272.12653 161.6
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.