CID 132015342

Schembl19469389

Structural Information

Molecular Formula
C21H40NO4
SMILES
CCCCCCCCCCC/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h15-16,19H,5-14,17-18H2,1-4H3/p+1/b16-15+/t19-/m1/s1
InChIKey
BUBHHSHBKWNLLG-CLHDZIPGSA-O
Compound name
[(2R)-3-carboxy-2-[(E)-tetradec-2-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

370.29575 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.30303 197.6
[M+Na]+ 393.28497 215.0
[M-H]- 369.28847 203.1
[M+NH4]+ 388.32957 210.3
[M+K]+ 409.25891 190.5
[M+H-H2O]+ 353.29301 193.6
[M+HCOO]- 415.29395 218.3
[M+CH3COO]- 429.30960 216.1
[M+Na-2H]- 391.27042 197.1
[M]+ 370.29520 205.9
[M]- 370.29630 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

literature stripe

Patent stripe

patents stripe