CID 3006778

Chembl1179343

Structural Information

Molecular Formula
C22H44NO4
SMILES
CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C
InChI
InChI=1S/C22H44NO4/c1-7-8-9-10-11-12-13-14-15-26-21(24)17-20(18-23(4,5)6)27-22(25)16-19(2)3/h19-20H,7-18H2,1-6H3/q+1/t20-/m1/s1
InChIKey
DUJJCVJIHQWLCF-HXUWFJFHSA-N
Compound name
[(2R)-4-decoxy-2-(3-methylbutanoyloxy)-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.32703 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.33431 212.7
[M+Na]+ 409.31625 222.2
[M-H]- 385.31975 210.4
[M+NH4]+ 404.36085 220.2
[M+K]+ 425.29019 217.4
[M+H-H2O]+ 369.32429 199.1
[M+HCOO]- 431.32523 223.0
[M+CH3COO]- 445.34088 223.4
[M+Na-2H]- 407.30170 204.4
[M]+ 386.32648 213.8
[M]- 386.32758 213.8
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.