CID 37747

(cis)-(+-)-2,3,4,5-tetrahydro-8-chloro-5-phenyl-4-(1-piperidinylmethyl)-1-benzoxepin-5-ol hcl

Structural Information

Molecular Formula
C22H26ClNO2
SMILES
C1CCN(CC1)CC2CCOC3=C([C@]2(C4=CC=CC=C4)O)C=CC(=C3)Cl
InChI
InChI=1S/C22H26ClNO2/c23-19-9-10-20-21(15-19)26-14-11-18(16-24-12-5-2-6-13-24)22(20,25)17-7-3-1-4-8-17/h1,3-4,7-10,15,18,25H,2,5-6,11-14,16H2/t18?,22-/m1/s1
InChIKey
GXFOHVMLMUVAGC-LMNIDFBRSA-N
Compound name
(5S)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1652 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.17248 190.2
[M+Na]+ 394.15442 194.9
[M-H]- 370.15792 197.8
[M+NH4]+ 389.19902 201.5
[M+K]+ 410.12836 192.8
[M+H-H2O]+ 354.16246 180.8
[M+HCOO]- 416.16340 198.0
[M+CH3COO]- 430.17905 197.9
[M+Na-2H]- 392.13987 192.2
[M]+ 371.16465 183.8
[M]- 371.16575 183.8
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.