CID 156962698

3-hydroxyoctanedioylcarnitine

Structural Information

Molecular Formula
C15H28NO7
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(CCCCC(=O)O)O
InChI
InChI=1S/C15H27NO7/c1-16(2,3)10-12(9-14(20)21)23-15(22)8-11(17)6-4-5-7-13(18)19/h11-12,17H,4-10H2,1-3H3,(H-,18,19,20,21)/p+1
InChIKey
AFTFDLQWAOLBGV-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(7-carboxy-3-hydroxyheptanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.18658 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.19386 174.9
[M+Na]+ 357.17580 179.4
[M+NH4]+ 352.22040 165.0
[M+K]+ 373.14974 180.7
[M-H]- 333.17930 170.1
[M+Na-2H]- 355.16125 172.4
[M]+ 334.18603 173.7
[M]- 334.18713 173.7
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.