CID 3039974

Diethylmethyl(2-(4-(2-(3-phenylpropoxy)benzamido)benzoyloxy)ethyl)ammonium bromide

Structural Information

Molecular Formula
C30H37N2O4
SMILES
CC[N+](C)(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OCCCC3=CC=CC=C3
InChI
InChI=1S/C30H36N2O4/c1-4-32(3,5-2)21-23-36-30(34)25-17-19-26(20-18-25)31-29(33)27-15-9-10-16-28(27)35-22-11-14-24-12-7-6-8-13-24/h6-10,12-13,15-20H,4-5,11,14,21-23H2,1-3H3/p+1
InChIKey
IZNDWZBQDPOXGX-UHFFFAOYSA-O
Compound name
diethyl-methyl-[2-[4-[[2-(3-phenylpropoxy)benzoyl]amino]benzoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.27533 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.28261 226.4
[M+Na]+ 512.26455 226.9
[M-H]- 488.26805 235.5
[M+NH4]+ 507.30915 232.4
[M+K]+ 528.23849 217.1
[M+H-H2O]+ 472.27259 217.0
[M+HCOO]- 534.27353 246.6
[M+CH3COO]- 548.28918 240.0
[M+Na-2H]- 510.25000 229.3
[M]+ 489.27478 229.6
[M]- 489.27588 229.6
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.