CID 156962831

13-(3-methyl-5-pentylfuran-2-yl)tridecanoylcarnitine

Structural Information

Molecular Formula
C30H54NO5
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C
InChI
InChI=1S/C30H53NO5/c1-6-7-16-19-26-22-25(2)28(35-26)20-17-14-12-10-8-9-11-13-15-18-21-30(34)36-27(23-29(32)33)24-31(3,4)5/h22,27H,6-21,23-24H2,1-5H3/p+1
InChIKey
CQLADQQKQOZDBP-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.4002 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.40748 239.6
[M+Na]+ 531.38942 245.1
[M-H]- 507.39292 230.5
[M+NH4]+ 526.43402 240.0
[M+K]+ 547.36336 230.4
[M+H-H2O]+ 491.39746 234.1
[M+HCOO]- 553.39840 249.9
[M+CH3COO]- 567.41405 243.9
[M+Na-2H]- 529.37487 235.2
[M]+ 508.39965 234.4
[M]- 508.40075 234.4
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.