CID 156962930

8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoylcarnitine

Structural Information

Molecular Formula
C26H46NO5
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C26H45NO5/c1-7-8-12-15-23-20(2)21(3)24(32-23)16-13-10-9-11-14-17-26(30)31-22(18-25(28)29)19-27(4,5)6/h22H,7-19H2,1-6H3/p+1
InChIKey
ZORYYMPAXYCNJH-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.3376 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.34488 220.0
[M+Na]+ 475.32682 221.6
[M-H]- 451.33032 222.8
[M+NH4]+ 470.37142 227.3
[M+K]+ 491.30076 214.4
[M+H-H2O]+ 435.33486 215.6
[M+HCOO]- 497.33580 238.5
[M+CH3COO]- 511.35145 233.7
[M+Na-2H]- 473.31227 217.2
[M]+ 452.33705 229.0
[M]- 452.33815 229.0
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.