CID 53481621

Glutaconylcarnitine

Structural Information

Molecular Formula
C12H20NO6
SMILES
C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)/C=C/CC(=O)O
InChI
InChI=1S/C12H19NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H-,14,15,16,17)/p+1/b6-4+/t9-/m0/s1
InChIKey
JXVUHLILXGZLFR-DNQSNQRASA-O
Compound name
[(2S)-3-carboxy-2-[(E)-4-carboxybut-2-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

67
Patents

274.12906 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13634 158.7
[M+Na]+ 297.11828 162.6
[M-H]- 273.12178 157.3
[M+NH4]+ 292.16288 176.1
[M+K]+ 313.09222 157.2
[M+H-H2O]+ 257.12632 156.4
[M+HCOO]- 319.12726 183.2
[M+CH3COO]- 333.14291 190.5
[M+Na-2H]- 295.10373 161.7
[M]+ 274.12851 160.2
[M]- 274.12961 160.2
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.