CID 54464627

4-oxopentanoylcarnitine

Structural Information

Molecular Formula
C12H22NO5
SMILES
CC(=O)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C12H21NO5/c1-9(14)5-6-12(17)18-10(7-11(15)16)8-13(2,3)4/h10H,5-8H2,1-4H3/p+1
InChIKey
XDZHMFWKQXZAFO-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4-oxopentanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.1498 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.15708 157.1
[M+Na]+ 283.13902 161.3
[M-H]- 259.14252 157.1
[M+NH4]+ 278.18362 173.3
[M+K]+ 299.11296 156.7
[M+H-H2O]+ 243.14706 154.7
[M+HCOO]- 305.14800 175.9
[M+CH3COO]- 319.16365 192.7
[M+Na-2H]- 281.12447 160.3
[M]+ 260.14925 159.9
[M]- 260.15035 159.9
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

patents stripe