CID 53481674

Dodecanedioylcarnitine

Structural Information

Molecular Formula
C19H36NO6
SMILES
C[N+](C)(C)[C@H](CCC(=O)O)OC(=O)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C19H35NO6/c1-20(2,3)16(14-15-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)/p+1/t16-/m0/s1
InChIKey
VJPIDPQNAYWULC-INIZCTEOSA-O
Compound name
[(1S)-3-carboxy-1-(11-carboxyundecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

374.25427 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.26155 199.6
[M+Na]+ 397.24349 207.0
[M-H]- 373.24699 199.4
[M+NH4]+ 392.28809 204.4
[M+K]+ 413.21743 200.7
[M+H-H2O]+ 357.25153 195.2
[M+HCOO]- 419.25247 208.4
[M+CH3COO]- 433.26812 212.9
[M+Na-2H]- 395.22894 191.1
[M]+ 374.25372 198.1
[M]- 374.25482 198.1
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.