CID 439659

3-propylmalate

Structural Information

Molecular Formula
C7H12O5
SMILES
CCCC([C@@H](C(=O)O)O)C(=O)O
InChI
InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1
InChIKey
LOLHYFQEDPGSHZ-AKGZTFGVSA-N
Compound name
(2S)-2-hydroxy-3-propylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.06847 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.075746 137.5
[M+Na]+ 199.057688 142.5
[M-H]- 175.061194 133.5
[M+NH4]+ 194.102293 155.0
[M+K]+ 215.031628 142.4
[M+H-H2O]+ 159.065730 133.0
[M+HCOO]- 221.066671 154.0
[M+CH3COO]- 235.082321 174.4
[M+Na-2H]- 197.043136 137.4
[M]+ 176.06792142 136.6
[M]- 176.06901858 136.6
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.