CID 156962898

15-(3,4-dimethyl-5-propylfuran-2-yl)pentadecanoylcarnitine

Structural Information

Molecular Formula
C31H56NO5
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C31H55NO5/c1-7-20-28-25(2)26(3)29(37-28)21-18-16-14-12-10-8-9-11-13-15-17-19-22-31(35)36-27(23-30(33)34)24-32(4,5)6/h27H,7-24H2,1-6H3/p+1
InChIKey
SQSBHVAAANYHNR-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[15-(3,4-dimethyl-5-propylfuran-2-yl)pentadecanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.41583 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.42311 237.3
[M+Na]+ 545.40505 243.4
[M+NH4]+ 540.44965 209.7
[M+K]+ 561.37899 205.6
[M-H]- 521.40855 199.0
[M+Na-2H]- 543.39050 234.8
[M]+ 522.41528 238.4
[M]- 522.41638 238.4
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.