CID 156962590

3-hydroxyhexanedioylcarnitine

Structural Information

Molecular Formula
C13H24NO7
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(CCC(=O)O)O
InChI
InChI=1S/C13H23NO7/c1-14(2,3)8-10(7-12(18)19)21-13(20)6-9(15)4-5-11(16)17/h9-10,15H,4-8H2,1-3H3,(H-,16,17,18,19)/p+1
InChIKey
WXQCPIKDHISECD-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.15527 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16255 166.7
[M+Na]+ 329.14449 169.0
[M-H]- 305.14799 180.7
[M+NH4]+ 324.18909 182.1
[M+K]+ 345.11843 164.3
[M+H-H2O]+ 289.15253 164.2
[M+HCOO]- 351.15347 184.3
[M+CH3COO]- 365.16912 195.8
[M+Na-2H]- 327.12994 167.7
[M]+ 306.15472 175.1
[M]- 306.15582 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.