CID 3006795

Chembl1179342

Structural Information

Molecular Formula
C18H38NO3
SMILES
CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)O
InChI
InChI=1S/C18H38NO3/c1-5-6-7-8-9-10-11-12-13-14-22-18(21)15-17(20)16-19(2,3)4/h17,20H,5-16H2,1-4H3/q+1/t17-/m1/s1
InChIKey
AGANXJRLYDCCAM-QGZVFWFLSA-N
Compound name
[(2R)-2-hydroxy-4-oxo-4-undecoxybutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.28516 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.29244 184.2
[M+Na]+ 339.27438 185.9
[M-H]- 315.27788 182.9
[M+NH4]+ 334.31898 198.6
[M+K]+ 355.24832 179.0
[M+H-H2O]+ 299.28242 180.6
[M+HCOO]- 361.28336 202.1
[M+CH3COO]- 375.29901 207.4
[M+Na-2H]- 337.25983 186.1
[M]+ 316.28461 189.2
[M]- 316.28571 189.2
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

No patent data available for this compound.