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 184.7
[M+Na]+ 357.17580 191.8
[M-H]- 333.17930 187.5
[M+NH4]+ 352.22040 189.6
[M+K]+ 373.14974 172.4
[M+H-H2O]+ 317.18384 173.2
[M+HCOO]- 379.18478 191.0
[M+CH3COO]- 393.20043 201.6
[M+Na-2H]- 355.16125 176.1
[M]+ 334.18603 182.4
[M]- 334.18713 182.4
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.