CID 88197970

3-oxopentanoylcarnitine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

260.1498 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.15708 157.5
[M+Na]+ 283.13902 165.0
[M+NH4]+ 278.18362 162.4
[M+K]+ 299.11296 164.4
[M-H]- 259.14252 155.2
[M+Na-2H]- 281.12447 158.1
[M]+ 260.14925 157.7
[M]- 260.15035 157.7
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.