CID 156962904

3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoylcarnitine

Structural Information

Molecular Formula
C21H36NO5
SMILES
CCCCCC1=C(C(=C(O1)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C21H35NO5/c1-7-8-9-10-18-15(2)16(3)19(27-18)11-12-21(25)26-17(13-20(23)24)14-22(4,5)6/h17H,7-14H2,1-6H3/p+1
InChIKey
GMRMNULNTDRNAM-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[3-(3,4-dimethyl-5-pentylfuran-2-yl)propanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.25934 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.26662 196.3
[M+Na]+ 405.24856 200.1
[M-H]- 381.25206 200.0
[M+NH4]+ 400.29316 208.7
[M+K]+ 421.22250 194.0
[M+H-H2O]+ 365.25660 192.8
[M+HCOO]- 427.25754 214.0
[M+CH3COO]- 441.27319 219.0
[M+Na-2H]- 403.23401 196.0
[M]+ 382.25879 203.5
[M]- 382.25989 203.5
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.