CID 53481661

Nonanoylcarnitine

Structural Information

Molecular Formula
C16H32NO4
SMILES
CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h14H,5-13H2,1-4H3/p+1
InChIKey
MPSPNFAQQQMFLK-UHFFFAOYSA-O
Compound name
(3-carboxy-2-nonanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

78
Patents

302.23312 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.24040 175.7
[M+Na]+ 325.22234 178.3
[M-H]- 301.22584 175.0
[M+NH4]+ 320.26694 193.6
[M+K]+ 341.19628 172.3
[M+H-H2O]+ 285.23038 172.6
[M+HCOO]- 347.23132 203.0
[M+CH3COO]- 361.24697 203.0
[M+Na-2H]- 323.20779 177.8
[M]+ 302.23257 180.0
[M]- 302.23367 180.0
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

patents stripe