CID 156962009

Tridecanedioylcarnitine

Structural Information

Molecular Formula
C20H38NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C20H37NO6/c1-21(2,3)16-17(15-19(24)25)27-20(26)14-12-10-8-6-4-5-7-9-11-13-18(22)23/h17H,4-16H2,1-3H3,(H-,22,23,24,25)/p+1
InChIKey
OUKBBORYKNDDES-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(12-carboxydodecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.26993 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.27721 203.4
[M+Na]+ 411.25915 210.6
[M-H]- 387.26265 202.7
[M+NH4]+ 406.30375 208.1
[M+K]+ 427.23309 204.7
[M+H-H2O]+ 371.26719 198.8
[M+HCOO]- 433.26813 211.7
[M+CH3COO]- 447.28378 215.9
[M+Na-2H]- 409.24460 194.3
[M]+ 388.26938 201.7
[M]- 388.27048 201.7
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.