CID 156962890

12-(3,4-dimethyl-5-propylfuran-2-yl)dodecanoylcarnitine

Structural Information

Molecular Formula
C28H50NO5
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C28H49NO5/c1-7-17-25-22(2)23(3)26(34-25)18-15-13-11-9-8-10-12-14-16-19-28(32)33-24(20-27(30)31)21-29(4,5)6/h24H,7-21H2,1-6H3/p+1
InChIKey
QXLVPRUPSRJPRB-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[12-(3,4-dimethyl-5-propylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.3689 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.37618 229.4
[M+Na]+ 503.35812 230.1
[M-H]- 479.36162 225.9
[M+NH4]+ 498.40272 234.5
[M+K]+ 519.33206 222.4
[M+H-H2O]+ 463.36616 224.6
[M+HCOO]- 525.36710 244.9
[M+CH3COO]- 539.38275 239.4
[M+Na-2H]- 501.34357 225.5
[M]+ 480.36835 239.1
[M]- 480.36945 239.1
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.