CID 3039986

Diethylmethyl(2-(4-(2-phenethyloxybenzamido)benzoyloxy)ethyl)ammonium bromide

Structural Information

Molecular Formula
C29H35N2O4
SMILES
CC[N+](C)(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OCCC3=CC=CC=C3
InChI
InChI=1S/C29H34N2O4/c1-4-31(3,5-2)20-22-35-29(33)24-15-17-25(18-16-24)30-28(32)26-13-9-10-14-27(26)34-21-19-23-11-7-6-8-12-23/h6-18H,4-5,19-22H2,1-3H3/p+1
InChIKey
IKRFYWWLBFBGKC-UHFFFAOYSA-O
Compound name
diethyl-methyl-[2-[4-[[2-(2-phenylethoxy)benzoyl]amino]benzoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.25967 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.26695 221.9
[M+Na]+ 498.24889 222.8
[M-H]- 474.25239 231.3
[M+NH4]+ 493.29349 228.5
[M+K]+ 514.22283 213.3
[M+H-H2O]+ 458.25693 212.8
[M+HCOO]- 520.25787 242.5
[M+CH3COO]- 534.27352 237.1
[M+Na-2H]- 496.23434 225.3
[M]+ 475.25912 224.8
[M]- 475.26022 224.8
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.