CID 156962926

7-(3-methyl-5-propylfuran-2-yl)heptanoylcarnitine

Structural Information

Molecular Formula
C22H38NO5
SMILES
CCCC1=CC(=C(O1)CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C
InChI
InChI=1S/C22H37NO5/c1-6-11-18-14-17(2)20(27-18)12-9-7-8-10-13-22(26)28-19(15-21(24)25)16-23(3,4)5/h14,19H,6-13,15-16H2,1-5H3/p+1
InChIKey
JRXBCSRPQKVPQV-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[7-(3-methyl-5-propylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.275 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.28228 202.3
[M+Na]+ 419.26422 204.7
[M-H]- 395.26772 205.4
[M+NH4]+ 414.30882 213.8
[M+K]+ 435.23816 198.3
[M+H-H2O]+ 379.27226 198.2
[M+HCOO]- 441.27320 219.7
[M+CH3COO]- 455.28885 220.7
[M+Na-2H]- 417.24967 202.0
[M]+ 396.27445 209.5
[M]- 396.27555 209.5
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.