CID 156961417

(3r)-3,5-dihydroxy-3-methylpentanoylcarnitine

Structural Information

Molecular Formula
C13H26NO6
SMILES
CC(CCO)(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C13H25NO6/c1-13(19,5-6-15)8-12(18)20-10(7-11(16)17)9-14(2,3)4/h10,15,19H,5-9H2,1-4H3/p+1
InChIKey
SNUVPOUDTQKXTI-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3,5-dihydroxy-3-methylpentanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.17603 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.18331 164.7
[M+Na]+ 315.16525 167.7
[M-H]- 291.16875 161.8
[M+NH4]+ 310.20985 177.2
[M+K]+ 331.13919 162.5
[M+H-H2O]+ 275.17329 162.8
[M+HCOO]- 337.17423 187.0
[M+CH3COO]- 351.18988 193.3
[M+Na-2H]- 313.15070 169.2
[M]+ 292.17548 166.3
[M]- 292.17658 166.3
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.