CID 10157322

Pentanoylcarnitine

Structural Information

Molecular Formula
C12H24NO4
SMILES
CCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/p+1/t10-/m1/s1
InChIKey
VSNFQQXVMPSASB-SNVBAGLBSA-O
Compound name
[(2R)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

754
Patents

246.17053 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.17781 156.4
[M+Na]+ 269.15975 164.7
[M+NH4]+ 264.20435 162.2
[M+K]+ 285.13369 162.7
[M-H]- 245.16325 155.1
[M+Na-2H]- 267.14520 157.7
[M]+ 246.16998 157.1
[M]- 246.17108 157.1
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

patents stripe