CID 168382

Ncgc00024645-01

Structural Information

Molecular Formula
C19H38NO4
SMILES
CCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/p+1/t17-/m1/s1
InChIKey
FUJLYHJROOYKRA-QGZVFWFLSA-O
Compound name
[(2R)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

21
References

3034
Patents

344.2801 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.28738 189.8
[M+Na]+ 367.26932 191.1
[M-H]- 343.27282 188.4
[M+NH4]+ 362.31392 204.9
[M+K]+ 383.24326 184.3
[M+H-H2O]+ 327.27736 186.1
[M+HCOO]- 389.27830 213.2
[M+CH3COO]- 403.29395 211.9
[M+Na-2H]- 365.25477 190.3
[M]+ 344.27955 195.2
[M]- 344.28065 195.2
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