CID 3048025

63870-09-7

Structural Information

Molecular Formula
C22H27NO2
SMILES
C[C@@]12CCN([C@H]([C@H]1O)CC3=C2C=C(C=C3)OC)CCC4=CC=CC=C4
InChI
InChI=1S/C22H27NO2/c1-22-11-13-23(12-10-16-6-4-3-5-7-16)20(21(22)24)14-17-8-9-18(25-2)15-19(17)22/h3-9,15,20-21,24H,10-14H2,1-2H3/t20-,21+,22-/m0/s1
InChIKey
GWDNDMVBFFMGKI-BDTNDASRSA-N
Compound name
(1S,9S,13S)-4-methoxy-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2042 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.211476 184.0
[M+Na]+ 360.193418 190.0
[M-H]- 336.196924 187.3
[M+NH4]+ 355.238023 200.0
[M+K]+ 376.167358 184.0
[M+H-H2O]+ 320.201460 174.3
[M+HCOO]- 382.202401 196.4
[M+CH3COO]- 396.218051 192.7
[M+Na-2H]- 358.178866 188.3
[M]+ 337.20365142 182.5
[M]- 337.20474858 182.5
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.