CID 3013408

1-benzoxepin-4-carboxamide, 2,3-dihydro-7-(4-methylphenyl)-n-[4-[(1-oxido-1-phosphorinanyl)methyl]phenyl]-

Structural Information

Molecular Formula
C30H32NO3P
SMILES
CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)CP5(=O)CCCCC5
InChI
InChI=1S/C30H32NO3P/c1-22-5-9-24(10-6-22)25-11-14-29-27(19-25)20-26(15-16-34-29)30(32)31-28-12-7-23(8-13-28)21-35(33)17-3-2-4-18-35/h5-14,19-20H,2-4,15-18,21H2,1H3,(H,31,32)
InChIKey
UOYYVZPBQRSBKJ-UHFFFAOYSA-N
Compound name
7-(4-methylphenyl)-N-[4-[(1-oxo-1lambda5-phosphinan-1-yl)methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.21198 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.21926 224.7
[M+Na]+ 508.20120 226.3
[M-H]- 484.20470 236.3
[M+NH4]+ 503.24580 231.9
[M+K]+ 524.17514 226.0
[M+H-H2O]+ 468.20924 212.1
[M+HCOO]- 530.21018 243.7
[M+CH3COO]- 544.22583 230.5
[M+Na-2H]- 506.18665 220.7
[M]+ 485.21143 217.9
[M]- 485.21253 217.9
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.