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 240.8
[M+Na]+ 559.42072 251.9
[M-H]- 535.42422 236.9
[M+NH4]+ 554.46532 247.1
[M+K]+ 575.39466 246.9
[M+H-H2O]+ 519.42876 242.8
[M+HCOO]- 581.42970 256.2
[M+CH3COO]- 595.44535 249.6
[M+Na-2H]- 557.40617 228.1
[M]+ 536.43095 241.4
[M]- 536.43205 241.4
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.