CID 53481680

Chebi:89748

Structural Information

Molecular Formula
C21H40NO5
SMILES
CCCCCCCC/C=C\CC(CC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C)O
InChI
InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)17-21(26)27-19(22(2,3)4)15-16-20(24)25/h12-13,18-19,23H,5-11,14-17H2,1-4H3/p+1/b13-12-/t18?,19-/m0/s1
InChIKey
BCZXLGKYFZTAJX-JDWANTKOSA-O
Compound name
[(1S)-3-carboxy-1-[(Z)-3-hydroxytetradec-5-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

386.29065 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.29793 196.7
[M+Na]+ 409.27987 201.7
[M+NH4]+ 404.32447 180.6
[M+K]+ 425.25381 175.0
[M-H]- 385.28337 172.1
[M+Na-2H]- 407.26532 194.3
[M]+ 386.29010 196.1
[M]- 386.29120 196.1
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.