CID 71464538

O-sebacoylcarnitine

Structural Information

Molecular Formula
C17H32NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C17H31NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h14H,4-13H2,1-3H3,(H-,19,20,21,22)/p+1
InChIKey
GBFPILOKXGQZKW-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(9-carboxynonanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

346.22296 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.23024 183.6
[M+Na]+ 369.21218 199.9
[M-H]- 345.21568 192.6
[M+NH4]+ 364.25678 197.0
[M+K]+ 385.18612 179.1
[M+H-H2O]+ 329.22022 180.3
[M+HCOO]- 391.22116 201.7
[M+CH3COO]- 405.23681 207.1
[M+Na-2H]- 367.19763 184.0
[M]+ 346.22241 190.8
[M]- 346.22351 190.8
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.