CID 156962894

13-(3,4-dimethyl-5-propylfuran-2-yl)tridecanoylcarnitine

Structural Information

Molecular Formula
C29H52NO5
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C29H51NO5/c1-7-18-26-23(2)24(3)27(35-26)19-16-14-12-10-8-9-11-13-15-17-20-29(33)34-25(21-28(31)32)22-30(4,5)6/h25H,7-22H2,1-6H3/p+1
InChIKey
QHFUBAWGFJFKNT-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[13-(3,4-dimethyl-5-propylfuran-2-yl)tridecanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.38455 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.39183 234.0
[M+Na]+ 517.37377 242.9
[M-H]- 493.37727 229.1
[M+NH4]+ 512.41837 238.1
[M+K]+ 533.34771 226.4
[M+H-H2O]+ 477.38181 229.0
[M+HCOO]- 539.38275 248.2
[M+CH3COO]- 553.39840 242.3
[M+Na-2H]- 515.35922 229.6
[M]+ 494.38400 232.2
[M]- 494.38510 232.2
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.