CID 53481652

9-decenoylcarnitine

Structural Information

Molecular Formula
C17H32NO4
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCC=C
InChI
InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h5,15H,1,6-14H2,2-4H3/p+1
InChIKey
GOOOCIIXFLVRAG-UHFFFAOYSA-O
Compound name
(3-carboxy-2-dec-9-enoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

57
Patents

314.23312 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.24040 178.8
[M+Na]+ 337.22234 181.2
[M-H]- 313.22584 177.8
[M+NH4]+ 332.26694 194.8
[M+K]+ 353.19628 174.3
[M+H-H2O]+ 297.23038 175.5
[M+HCOO]- 359.23132 204.3
[M+CH3COO]- 373.24697 204.9
[M+Na-2H]- 335.20779 180.3
[M]+ 314.23257 182.7
[M]- 314.23367 182.7
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