CID 71464555

O-(13-carboxytridecanoyl)carnitine

Structural Information

Molecular Formula
C21H40NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C21H39NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h18H,4-17H2,1-3H3,(H-,23,24,25,26)/p+1
InChIKey
AHBCTRVDGQMKHC-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(13-carboxytridecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.28555 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.29283 207.1
[M+Na]+ 425.27477 214.1
[M-H]- 401.27827 206.1
[M+NH4]+ 420.31937 211.7
[M+K]+ 441.24871 208.6
[M+H-H2O]+ 385.28281 202.4
[M+HCOO]- 447.28375 215.0
[M+CH3COO]- 461.29940 218.8
[M+Na-2H]- 423.26022 197.6
[M]+ 402.28500 205.3
[M]- 402.28610 205.3
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.