CID 3246939

(r)-3-carboxy-2-(hexanoyloxy)-n,n,n-trimethylpropan-1-aminium

Structural Information

Molecular Formula
C13H26NO4
SMILES
CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1
InChIKey
VVPRQWTYSNDTEA-LLVKDONJSA-O
Compound name
[(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

31
References

915
Patents

260.1862 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.19348 161.5
[M+Na]+ 283.17542 165.3
[M-H]- 259.17892 161.3
[M+NH4]+ 278.22002 178.0
[M+K]+ 299.14936 160.1
[M+H-H2O]+ 243.18346 158.9
[M+HCOO]- 305.18440 180.6
[M+CH3COO]- 319.20005 194.0
[M+Na-2H]- 281.16087 165.1
[M]+ 260.18565 164.7
[M]- 260.18675 164.7
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