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 205.9
[M+Na]+ 433.27987 208.8
[M-H]- 409.28337 209.2
[M+NH4]+ 428.32447 217.1
[M+K]+ 449.25381 202.2
[M+H-H2O]+ 393.28791 202.0
[M+HCOO]- 455.28885 222.9
[M+CH3COO]- 469.30450 224.9
[M+Na-2H]- 431.26532 204.5
[M]+ 410.29010 213.8
[M]- 410.29120 213.8
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.