CID 141723557

Azeloylcarnitine

Structural Information

Molecular Formula
C16H30NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C16H29NO6/c1-17(2,3)12-13(11-15(20)21)23-16(22)10-8-6-4-5-7-9-14(18)19/h13H,4-12H2,1-3H3,(H-,18,19,20,21)/p+1
InChIKey
DSXWRZVPPXKPGJ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(8-carboxyoctanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.2073 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.21458 179.0
[M+Na]+ 355.19652 196.3
[M-H]- 331.20002 189.2
[M+NH4]+ 350.24112 193.2
[M+K]+ 371.17046 175.1
[M+H-H2O]+ 315.20456 175.8
[M+HCOO]- 377.20550 198.3
[M+CH3COO]- 391.22115 204.1
[M+Na-2H]- 353.18197 179.8
[M]+ 332.20675 187.2
[M]- 332.20785 187.2
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.