CID 90739610

3-oxotetradecanoylcarnitine

Structural Information

Molecular Formula
C21H40NO5
SMILES
CCCCCCCCCCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h19H,5-17H2,1-4H3/p+1
InChIKey
MFBXFEKPDHOWMK-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-oxotetradecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

386.29065 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.29793 206.3
[M+Na]+ 409.27987 214.9
[M-H]- 385.28337 205.1
[M+NH4]+ 404.32447 212.5
[M+K]+ 425.25381 209.4
[M+H-H2O]+ 369.28791 202.6
[M+HCOO]- 431.28885 215.9
[M+CH3COO]- 445.30450 219.4
[M+Na-2H]- 407.26532 197.9
[M]+ 386.29010 205.9
[M]- 386.29120 205.9
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

patents stripe