CID 156961744

3-oxoundecanoylcarnitine

Structural Information

Molecular Formula
C18H34NO5
SMILES
CCCCCCCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C18H33NO5/c1-5-6-7-8-9-10-11-15(20)12-18(23)24-16(13-17(21)22)14-19(2,3)4/h16H,5-14H2,1-4H3/p+1
InChIKey
PIKISDIQFTYTBL-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-oxoundecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.2437 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.25098 185.6
[M+Na]+ 367.23292 204.2
[M-H]- 343.23642 194.9
[M+NH4]+ 362.27752 201.4
[M+K]+ 383.20686 181.3
[M+H-H2O]+ 327.24096 182.1
[M+HCOO]- 389.24190 205.9
[M+CH3COO]- 403.25755 210.6
[M+Na-2H]- 365.21837 185.7
[M]+ 344.24315 195.0
[M]- 344.24425 195.0
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.