CID 156962011

3-oxotridecanoylcarnitine

Structural Information

Molecular Formula
C20H38NO5
SMILES
CCCCCCCCCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C20H37NO5/c1-5-6-7-8-9-10-11-12-13-17(22)14-20(25)26-18(15-19(23)24)16-21(2,3)4/h18H,5-16H2,1-4H3/p+1
InChIKey
PJXKBYRVXLGRLO-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-oxotridecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.275 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.28228 202.5
[M+Na]+ 395.26422 211.3
[M-H]- 371.26772 201.7
[M+NH4]+ 390.30882 208.8
[M+K]+ 411.23816 205.4
[M+H-H2O]+ 355.27226 191.1
[M+HCOO]- 417.27320 212.5
[M+CH3COO]- 431.28885 216.4
[M+Na-2H]- 393.24967 194.6
[M]+ 372.27445 202.3
[M]- 372.27555 202.3
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.