CID 11994863

1'-benzyl-7-benzyloxy-spiro[4,5-dihydro-3h-1,5-benzoxazepine-2,4'-piperidine]

Structural Information

Molecular Formula
C27H30N2O2
SMILES
C1CNC2=C(C=CC(=C2)OCC3=CC=CC=C3)OC14CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C27H30N2O2/c1-3-7-22(8-4-1)20-29-17-14-27(15-18-29)13-16-28-25-19-24(11-12-26(25)31-27)30-21-23-9-5-2-6-10-23/h1-12,19,28H,13-18,20-21H2
InChIKey
BXYHJQYHXGIRNF-UHFFFAOYSA-N
Compound name
1'-benzyl-7-phenylmethoxyspiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.23074 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.23802 205.8
[M+Na]+ 437.21996 208.3
[M-H]- 413.22346 213.6
[M+NH4]+ 432.26456 212.6
[M+K]+ 453.19390 205.3
[M+H-H2O]+ 397.22800 193.3
[M+HCOO]- 459.22894 215.7
[M+CH3COO]- 473.24459 211.3
[M+Na-2H]- 435.20541 208.4
[M]+ 414.23019 196.8
[M]- 414.23129 196.8
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.