CID 156962565

3,4,5-trihydroxypentanoylcarnitine

Structural Information

Molecular Formula
C12H24NO7
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(C(CO)O)O
InChI
InChI=1S/C12H23NO7/c1-13(2,3)6-8(4-11(17)18)20-12(19)5-9(15)10(16)7-14/h8-10,14-16H,4-7H2,1-3H3/p+1
InChIKey
CLDWQVMPZRSBPB-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3,4,5-trihydroxypentanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.15527 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16255 163.9
[M+Na]+ 317.14449 165.8
[M-H]- 293.14799 159.5
[M+NH4]+ 312.18909 178.0
[M+K]+ 333.11843 161.2
[M+H-H2O]+ 277.15253 161.5
[M+HCOO]- 339.15347 180.7
[M+CH3COO]- 353.16912 191.5
[M+Na-2H]- 315.12994 164.7
[M]+ 294.15472 163.7
[M]- 294.15582 163.7
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.