CID 156962902

15-(3-methyl-5-pentylfuran-2-yl)pentadecanoylcarnitine

Structural Information

Molecular Formula
C32H58NO5
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C
InChI
InChI=1S/C32H57NO5/c1-6-7-18-21-28-24-27(2)30(37-28)22-19-16-14-12-10-8-9-11-13-15-17-20-23-32(36)38-29(25-31(34)35)26-33(3,4)5/h24,29H,6-23,25-26H2,1-5H3/p+1
InChIKey
IDYWICUYYNCFQE-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[15-(3-methyl-5-pentylfuran-2-yl)pentadecanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.4315 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.43878 241.8
[M+Na]+ 559.42072 247.3
[M+NH4]+ 554.46532 211.5
[M+K]+ 575.39466 207.9
[M-H]- 535.42422 200.2
[M+Na-2H]- 557.40617 239.3
[M]+ 536.43095 241.7
[M]- 536.43205 241.7
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.