CID 156962922

7-(5-pentylfuran-2-yl)heptanoylcarnitine

Structural Information

Molecular Formula
C23H40NO5
SMILES
CCCCCC1=CC=C(O1)CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C23H39NO5/c1-5-6-9-12-19-15-16-20(28-19)13-10-7-8-11-14-23(27)29-21(17-22(25)26)18-24(2,3)4/h15-16,21H,5-14,17-18H2,1-4H3/p+1
InChIKey
YNQYBLBCMVPVQI-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[7-(5-pentylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.29065 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.29793 208.1
[M+Na]+ 433.27987 209.1
[M-H]- 409.28337 210.6
[M+NH4]+ 428.32447 218.7
[M+K]+ 449.25381 202.5
[M+H-H2O]+ 393.28791 203.4
[M+HCOO]- 455.28885 225.1
[M+CH3COO]- 469.30450 222.4
[M+Na-2H]- 431.26532 207.7
[M]+ 410.29010 215.2
[M]- 410.29120 215.2
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.