CID 156962963

7-[(1r,2r,3r)-3-hydroxy-2-[(3s)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoylcarnitine

Structural Information

Molecular Formula
C27H50NO7
SMILES
CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)O)O
InChI
InChI=1S/C27H49NO7/c1-5-6-9-12-20(29)15-16-23-22(24(30)18-25(23)31)13-10-7-8-11-14-27(34)35-21(17-26(32)33)19-28(2,3)4/h20-23,25,29,31H,5-19H2,1-4H3/p+1
InChIKey
FRBMLOLIVLRWQD-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[7-[3-hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.35873 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.36601 227.8
[M+Na]+ 523.34795 235.0
[M-H]- 499.35145 227.1
[M+NH4]+ 518.39255 231.9
[M+K]+ 539.32189 229.7
[M+H-H2O]+ 483.35599 222.4
[M+HCOO]- 545.35693 236.5
[M+CH3COO]- 559.37258 236.1
[M+Na-2H]- 521.33340 214.6
[M]+ 500.35818 224.4
[M]- 500.35928 224.4
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.