CID 53481672

Trans-2-dodecenoylcarnitine

Structural Information

Molecular Formula
C19H36NO4
SMILES
CCCCCCCCC/C=C/C(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C
InChI
InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h13-14,17H,5-12,15-16H2,1-4H3/p+1/b14-13+/t17-/m0/s1
InChIKey
JEOZLTJHDSKQIT-CLVCIHKQSA-O
Compound name
[(1S)-3-carboxy-1-[(E)-dodec-2-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19
Patents

342.26443 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.27171 188.3
[M+Na]+ 365.25365 190.0
[M-H]- 341.25715 187.0
[M+NH4]+ 360.29825 202.8
[M+K]+ 381.22759 182.6
[M+H-H2O]+ 325.26169 184.7
[M+HCOO]- 387.26263 211.6
[M+CH3COO]- 401.27828 210.2
[M+Na-2H]- 363.23910 188.8
[M]+ 342.26388 192.9
[M]- 342.26498 192.9
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.