CID 474168

Chembl56565

Structural Information

Molecular Formula
C32H34F3N2O3
SMILES
C[N+](C)(CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)C(F)(F)F)OCC2)C5CCOCC5
InChI
InChI=1S/C32H33F3N2O3/c1-37(2,29-14-16-39-17-15-29)21-22-3-10-28(11-4-22)36-31(38)25-13-18-40-30-12-7-24(19-26(30)20-25)23-5-8-27(9-6-23)32(33,34)35/h3-12,19-20,29H,13-18,21H2,1-2H3/p+1
InChIKey
JUEYXIWASNAVBU-UHFFFAOYSA-O
Compound name
dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

551.25214 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.25942 233.6
[M+Na]+ 574.24136 234.4
[M-H]- 550.24486 244.3
[M+NH4]+ 569.28596 235.2
[M+K]+ 590.21530 230.7
[M+H-H2O]+ 534.24940 223.8
[M+HCOO]- 596.25034 242.5
[M+CH3COO]- 610.26599 248.1
[M+Na-2H]- 572.22681 236.7
[M]+ 551.25159 224.3
[M]- 551.25269 224.3
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.