CID 6426902

2-methylbutyroylcarnitine

Structural Information

Molecular Formula
C12H24NO4
SMILES
CCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1
InChIKey
IHCPDBBYTYJYIL-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(2-methylbutanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

346
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 155.9
[M+Na]+ 269.15975 159.9
[M-H]- 245.16325 156.0
[M+NH4]+ 264.20435 172.9
[M+K]+ 285.13369 155.5
[M+H-H2O]+ 229.16779 153.7
[M+HCOO]- 291.16873 174.3
[M+CH3COO]- 305.18438 191.8
[M+Na-2H]- 267.14520 158.9
[M]+ 246.16998 158.0
[M]- 246.17108 158.0
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