CID 3061717

2-(3-(benzoyl(2-methoxyphenyl)amino)-1-oxopropoxy)-n,n-diethyl-n-methylethanaminium iodide

Structural Information

Molecular Formula
C24H33N2O4
SMILES
CC[N+](C)(CC)CC[C@H](CC(=O)O)N(C1=CC=CC=C1OC)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C24H32N2O4/c1-5-26(3,6-2)17-16-20(18-23(27)28)25(21-14-10-11-15-22(21)30-4)24(29)19-12-8-7-9-13-19/h7-15,20H,5-6,16-18H2,1-4H3/p+1/t20-/m1/s1
InChIKey
QXYFYHKWPSHMTR-HXUWFJFHSA-O
Compound name
[(3R)-3-(N-benzoyl-2-methoxyanilino)-4-carboxybutyl]-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.24402 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.25130 202.9
[M+Na]+ 436.23324 203.7
[M-H]- 412.23674 209.5
[M+NH4]+ 431.27784 212.3
[M+K]+ 452.20718 196.6
[M+H-H2O]+ 396.24128 196.0
[M+HCOO]- 458.24222 222.3
[M+CH3COO]- 472.25787 227.4
[M+Na-2H]- 434.21869 205.0
[M]+ 413.24347 205.5
[M]- 413.24457 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.