CID 156962916

7-(3,4-dimethyl-5-propylfuran-2-yl)heptanoylcarnitine

Structural Information

Molecular Formula
C23H40NO5
SMILES
CCCC1=C(C(=C(O1)CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C23H39NO5/c1-7-12-20-17(2)18(3)21(29-20)13-10-8-9-11-14-23(27)28-19(15-22(25)26)16-24(4,5)6/h19H,7-16H2,1-6H3/p+1
InChIKey
ARBRWHXTRUCFTM-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[7-(3,4-dimethyl-5-propylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.29065 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.29793 202.6
[M+Na]+ 433.27987 210.4
[M+NH4]+ 428.32447 206.9
[M+K]+ 449.25381 209.2
[M-H]- 409.28337 203.8
[M+Na-2H]- 431.26532 202.2
[M]+ 410.29010 204.1
[M]- 410.29120 204.1
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.