CID 156962324

5-hydroxyhexadecanedioylcarnitine

Structural Information

Molecular Formula
C23H44NO7
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCC(CCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C23H43NO7/c1-24(2,3)18-20(17-22(28)29)31-23(30)16-12-14-19(25)13-10-8-6-4-5-7-9-11-15-21(26)27/h19-20,25H,4-18H2,1-3H3,(H-,26,27,28,29)/p+1
InChIKey
GELHGVKIBVCYCG-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(15-carboxy-5-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.31177 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31905 214.3
[M+Na]+ 469.30099 219.8
[M-H]- 445.30449 214.1
[M+NH4]+ 464.34559 218.8
[M+K]+ 485.27493 215.7
[M+H-H2O]+ 429.30903 208.8
[M+HCOO]- 491.30997 217.2
[M+CH3COO]- 505.32562 224.9
[M+Na-2H]- 467.28644 203.4
[M]+ 446.31122 211.1
[M]- 446.31232 211.1
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.