CID 25201538

(s)-2-formylglutarate

Structural Information

Molecular Formula
C6H8O5
SMILES
C(CC(=O)O)[C@@H](C=O)C(=O)O
InChI
InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKey
NMUKFRCHLYPKSR-BYPYZUCNSA-N
Compound name
(2S)-2-formylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

5
Patents

160.03717 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.04445 132.2
[M+Na]+ 183.02639 139.4
[M+NH4]+ 178.07099 136.8
[M+K]+ 199.00033 137.9
[M-H]- 159.02989 127.7
[M+Na-2H]- 181.01184 132.3
[M]+ 160.03662 131.3
[M]- 160.03772 131.3
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.