CID 156962906

3-(3-methyl-5-pentylfuran-2-yl)propanoylcarnitine

Structural Information

Molecular Formula
C20H34NO5
SMILES
CCCCCC1=CC(=C(O1)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C
InChI
InChI=1S/C20H33NO5/c1-6-7-8-9-16-12-15(2)18(25-16)10-11-20(24)26-17(13-19(22)23)14-21(3,4)5/h12,17H,6-11,13-14H2,1-5H3/p+1
InChIKey
JGUFGWHPVCWXLC-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[3-(3-methyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.2437 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.25098 192.7
[M+Na]+ 391.23292 196.0
[M-H]- 367.23642 196.3
[M+NH4]+ 386.27752 205.4
[M+K]+ 407.20686 190.1
[M+H-H2O]+ 351.24096 189.0
[M+HCOO]- 413.24190 210.8
[M+CH3COO]- 427.25755 214.8
[M+Na-2H]- 389.21837 193.4
[M]+ 368.24315 199.2
[M]- 368.24425 199.2
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.