CID 156961425

(2s,3r)-3-hydroxy-2-methylpentanedioylcarnitine

Structural Information

Molecular Formula
C13H24NO7
SMILES
CC(C(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O)C(=O)O
InChI
InChI=1S/C13H23NO7/c1-8(13(19)20)10(15)6-12(18)21-9(5-11(16)17)7-14(2,3)4/h8-10,15H,5-7H2,1-4H3,(H-,16,17,19,20)/p+1
InChIKey
YCBJGNWIYBPVHF-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.15527 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16255 165.7
[M+Na]+ 329.14449 167.8
[M-H]- 305.14799 181.0
[M+NH4]+ 324.18909 182.6
[M+K]+ 345.11843 163.8
[M+H-H2O]+ 289.15253 163.4
[M+HCOO]- 351.15347 181.0
[M+CH3COO]- 365.16912 196.7
[M+Na-2H]- 327.12994 165.6
[M]+ 306.15472 174.2
[M]- 306.15582 174.2
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.