CID 448266

(r)-mevaldate

Structural Information

Molecular Formula
C6H10O4
SMILES
C[C@@](CC=O)(CC(=O)O)O
InChI
InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m1/s1
InChIKey
CWCYSIIDJAVQSK-ZCFIWIBFSA-N
Compound name
(3R)-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

146.0579 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.06518 128.8
[M+Na]+ 169.04712 135.9
[M-H]- 145.05062 126.6
[M+NH4]+ 164.09172 148.8
[M+K]+ 185.02106 135.3
[M+H-H2O]+ 129.05516 125.1
[M+HCOO]- 191.05610 148.4
[M+CH3COO]- 205.07175 169.1
[M+Na-2H]- 167.03257 134.4
[M]+ 146.05735 129.6
[M]- 146.05845 129.6
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

patents stripe