CID 156962807

(2s)-2-hydroxy-2-(propan-2-yl)butanedioylcarnitine

Structural Information

Molecular Formula
C14H26NO7
SMILES
CC(C)C(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)(C(=O)O)O
InChI
InChI=1S/C14H25NO7/c1-9(2)14(21,13(19)20)7-12(18)22-10(6-11(16)17)8-15(3,4)5/h9-10,21H,6-8H2,1-5H3,(H-,16,17,19,20)/p+1
InChIKey
AHQTXEXTPHZXTB-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-carboxy-3-hydroxy-4-methylpentanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.17093 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.17821 175.6
[M+Na]+ 343.16015 182.7
[M-H]- 319.16365 181.3
[M+NH4]+ 338.20475 182.1
[M+K]+ 359.13409 176.4
[M+H-H2O]+ 303.16819 165.9
[M+HCOO]- 365.16913 183.4
[M+CH3COO]- 379.18478 199.1
[M+Na-2H]- 341.14560 169.9
[M]+ 320.17038 175.1
[M]- 320.17148 175.1
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.