CID 156960954

3-methylnonanedioylcarnitine

Structural Information

Molecular Formula
C17H32NO6
SMILES
CC(CCCCCC(=O)O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C17H31NO6/c1-13(8-6-5-7-9-15(19)20)10-17(23)24-14(11-16(21)22)12-18(2,3)4/h13-14H,5-12H2,1-4H3,(H-,19,20,21,22)/p+1
InChIKey
FIIIQFKVGGXMNO-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(8-carboxy-3-methyloctanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.22296 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.23024 181.0
[M+Na]+ 369.21218 186.1
[M+NH4]+ 364.25678 171.0
[M+K]+ 385.18612 163.7
[M-H]- 345.21568 177.2
[M+Na-2H]- 367.19763 179.0
[M]+ 346.22241 180.2
[M]- 346.22351 180.2
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.