CID 3033109

56071-22-8

Structural Information

Molecular Formula
C17H25NO2
SMILES
CC1=CC2=C(C=C1C)OCC[C@H]([C@H]2O)N3CCCCC3
InChI
InChI=1S/C17H25NO2/c1-12-10-14-16(11-13(12)2)20-9-6-15(17(14)19)18-7-4-3-5-8-18/h10-11,15,17,19H,3-9H2,1-2H3/t15-,17+/m1/s1
InChIKey
FGOTWCDZKSVBCG-WBVHZDCISA-N
Compound name
(4R,5S)-7,8-dimethyl-4-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.18854 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.19582 164.1
[M+Na]+ 298.17776 167.8
[M-H]- 274.18126 169.7
[M+NH4]+ 293.22236 177.2
[M+K]+ 314.15170 168.9
[M+H-H2O]+ 258.18580 157.0
[M+HCOO]- 320.18674 176.5
[M+CH3COO]- 334.20239 173.5
[M+Na-2H]- 296.16321 165.8
[M]+ 275.18799 156.7
[M]- 275.18909 156.7
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.