CID 126895

Pivaloylcarnitine

Structural Information

Molecular Formula
C12H24NO4
SMILES
CC(C)(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C12H23NO4/c1-12(2,3)11(16)17-9(7-10(14)15)8-13(4,5)6/h9H,7-8H2,1-6H3/p+1
InChIKey
YICAQFPUDACYGQ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(2,2-dimethylpropanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

25
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 153.7
[M+Na]+ 269.15975 158.5
[M-H]- 245.16325 154.2
[M+NH4]+ 264.20435 171.0
[M+K]+ 285.13369 154.1
[M+H-H2O]+ 229.16779 152.3
[M+HCOO]- 291.16873 171.7
[M+CH3COO]- 305.18438 190.6
[M+Na-2H]- 267.14520 159.3
[M]+ 246.16998 155.9
[M]- 246.17108 155.9
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