CID 132015364

3-hydroxytetradecenoylcarnitine

Structural Information

Molecular Formula
C21H40NO5
SMILES
CCCCCCCC/C=C\CC(CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C)O
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/h12-13,18-19,23H,5-11,14-17H2,1-4H3/p+1/b13-12-/t18?,19-/m1/s1
InChIKey
CJMUXNONVZSQIX-ZDOLJLSUSA-O
Compound name
[(2R)-3-carboxy-2-[(Z)-3-hydroxytetradec-5-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

386.29065 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.29793 205.7
[M+Na]+ 409.27987 213.3
[M-H]- 385.28337 204.2
[M+NH4]+ 404.32447 209.7
[M+K]+ 425.25381 207.8
[M+H-H2O]+ 369.28791 196.1
[M+HCOO]- 431.28885 213.7
[M+CH3COO]- 445.30450 216.2
[M+Na-2H]- 407.26532 196.5
[M]+ 386.29010 203.9
[M]- 386.29120 203.9
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