CID 156962985

7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(3s)-3-hydroxyoctyl]cyclopentyl]heptanoylcarnitine

Structural Information

Molecular Formula
C27H52NO7
SMILES
CCCCCC(CCC1C(CC(C1CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)O)O)O
InChI
InChI=1S/C27H51NO7/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/h20-25,29-31H,5-19H2,1-4H3/p+1
InChIKey
JTPMJFFDTWCMDH-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[7-[3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]heptanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.3744 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.38168 229.6
[M+Na]+ 525.36362 235.3
[M-H]- 501.36712 227.8
[M+NH4]+ 520.40822 231.1
[M+K]+ 541.33756 230.4
[M+H-H2O]+ 485.37166 223.0
[M+HCOO]- 547.37260 235.9
[M+CH3COO]- 561.38825 234.7
[M+Na-2H]- 523.34907 215.2
[M]+ 502.37385 225.1
[M]- 502.37495 225.1
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.