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
5
Annotation Hits

1
References

766
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 156.7
[M+Na]+ 269.15975 161.0
[M-H]- 245.16325 156.7
[M+NH4]+ 264.20435 173.8
[M+K]+ 285.13369 155.9
[M+H-H2O]+ 229.16779 154.4
[M+HCOO]- 291.16873 176.1
[M+CH3COO]- 305.18438 191.0
[M+Na-2H]- 267.14520 160.8
[M]+ 246.16998 159.5
[M]- 246.17108 159.5
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