CID 3013437

Schembl3026537

Structural Information

Molecular Formula
C31H34N2O3
SMILES
CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5
InChI
InChI=1S/C31H34N2O3/c1-22-3-7-24(8-4-22)25-9-12-30-27(19-25)20-26(13-18-36-30)31(34)32-28-10-5-23(6-11-28)21-33(2)29-14-16-35-17-15-29/h3-12,19-20,29H,13-18,21H2,1-2H3,(H,32,34)
InChIKey
SIVMATYKQPCGGC-UHFFFAOYSA-N
Compound name
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

482.25696 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.26424 223.9
[M+Na]+ 505.24618 224.3
[M-H]- 481.24968 238.2
[M+NH4]+ 500.29078 228.0
[M+K]+ 521.22012 226.7
[M+H-H2O]+ 465.25422 213.5
[M+HCOO]- 527.25516 238.6
[M+CH3COO]- 541.27081 229.8
[M+Na-2H]- 503.23163 223.3
[M]+ 482.25641 218.8
[M]- 482.25751 218.8
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.