CID 156962835

8-[(2r,3s)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoylcarnitine

Structural Information

Molecular Formula
C25H48NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCC1C(O1)CCCCCCCCO
InChI
InChI=1S/C25H47NO6/c1-26(2,3)20-21(19-24(28)29)31-25(30)17-13-9-6-8-12-16-23-22(32-23)15-11-7-4-5-10-14-18-27/h21-23,27H,4-20H2,1-3H3/p+1
InChIKey
CNTZQHQMTBMFEL-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.34818 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.35546 223.0
[M+Na]+ 481.33740 232.3
[M-H]- 457.34090 220.0
[M+NH4]+ 476.38200 227.4
[M+K]+ 497.31134 226.5
[M+H-H2O]+ 441.34544 202.0
[M+HCOO]- 503.34638 238.0
[M+CH3COO]- 517.36203 231.7
[M+Na-2H]- 479.32285 206.8
[M]+ 458.34763 228.6
[M]- 458.34873 228.6
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.