CID 72093

Otilonium

Structural Information

Molecular Formula
C29H43N2O4
SMILES
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC
InChI
InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1
InChIKey
NQHNLNLJPDMBFN-UHFFFAOYSA-O
Compound name
diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

118
References

2088
Patents

483.3223 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.32958 226.9
[M+Na]+ 506.31152 226.9
[M-H]- 482.31502 232.7
[M+NH4]+ 501.35612 233.9
[M+K]+ 522.28546 217.6
[M+H-H2O]+ 466.31956 218.7
[M+HCOO]- 528.32050 246.5
[M+CH3COO]- 542.33615 241.1
[M+Na-2H]- 504.29697 227.9
[M]+ 483.32175 232.7
[M]- 483.32285 232.7
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

patents stripe