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 191.1
[M+Na]+ 369.21218 199.3
[M-H]- 345.21568 193.0
[M+NH4]+ 364.25678 197.5
[M+K]+ 385.18612 192.8
[M+H-H2O]+ 329.22022 179.7
[M+HCOO]- 391.22116 198.3
[M+CH3COO]- 405.23681 207.9
[M+Na-2H]- 367.19763 182.1
[M]+ 346.22241 189.9
[M]- 346.22351 189.9
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.