CID 53477824

2,6 dimethylheptanoyl carnitine

Structural Information

Molecular Formula
C16H32NO4
SMILES
CC(C)CCCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3/p+1
InChIKey
QBYXBONNCVATNQ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

302.23312 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.24040 174.0
[M+Na]+ 325.22234 176.3
[M-H]- 301.22584 173.5
[M+NH4]+ 320.26694 194.5
[M+K]+ 341.19628 171.4
[M+H-H2O]+ 285.23038 171.3
[M+HCOO]- 347.23132 196.1
[M+CH3COO]- 361.24697 204.5
[M+Na-2H]- 323.20779 173.8
[M]+ 302.23257 177.0
[M]- 302.23367 177.0
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.