CID 156962809

2-ethyl-2-hydroxybutanedioylcarnitine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.15527 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16255 164.4
[M+Na]+ 329.14449 179.6
[M-H]- 305.14799 177.5
[M+NH4]+ 324.18909 177.7
[M+K]+ 345.11843 162.7
[M+H-H2O]+ 289.15253 162.6
[M+HCOO]- 351.15347 183.3
[M+CH3COO]- 365.16912 195.2
[M+Na-2H]- 327.12994 168.2
[M]+ 306.15472 172.3
[M]- 306.15582 172.3
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.