CID 156961445

3,4-dimethylidenehexanedioylcarnitine

Structural Information

Molecular Formula
C15H24NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(=C)C(=C)CC(=O)O
InChI
InChI=1S/C15H23NO6/c1-10(6-13(17)18)11(2)7-15(21)22-12(8-14(19)20)9-16(3,4)5/h12H,1-2,6-9H2,3-5H3,(H-,17,18,19,20)/p+1
InChIKey
XXTUWWLXGAVNDF-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[4-(carboxymethyl)-3-methylidenepent-4-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.16037 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.16765 168.9
[M+Na]+ 337.14959 187.1
[M-H]- 313.15309 182.4
[M+NH4]+ 332.19419 185.6
[M+K]+ 353.12353 165.8
[M+H-H2O]+ 297.15763 166.5
[M+HCOO]- 359.15857 184.1
[M+CH3COO]- 373.17422 200.8
[M+Na-2H]- 335.13504 168.2
[M]+ 314.15982 175.9
[M]- 314.16092 175.9
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.