CID 156961433

2,3-dimethylidenepentanedioylcarnitine

Structural Information

Molecular Formula
C14H22NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)C(=C)C(=C)CC(=O)O
InChI
InChI=1S/C14H21NO6/c1-9(6-12(16)17)10(2)14(20)21-11(7-13(18)19)8-15(3,4)5/h11H,1-2,6-8H2,3-5H3,(H-,16,17,18,19)/p+1
InChIKey
QGESLJDPKJGMCX-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[3-(carboxymethyl)-2-methylidenebut-3-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.1447 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15198 164.1
[M+Na]+ 323.13392 167.1
[M-H]- 299.13742 178.9
[M+NH4]+ 318.17852 181.9
[M+K]+ 339.10786 161.7
[M+H-H2O]+ 283.14196 162.0
[M+HCOO]- 345.14290 180.8
[M+CH3COO]- 359.15855 197.9
[M+Na-2H]- 321.11937 163.9
[M]+ 300.14415 172.2
[M]- 300.14525 172.2
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.