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]+ 338.21148 184.0
[M+Na]+ 360.19342 190.0
[M-H]- 336.19692 187.3
[M+NH4]+ 355.23802 200.0
[M+K]+ 376.16736 184.0
[M+H-H2O]+ 320.20146 174.3
[M+HCOO]- 382.20240 196.4
[M+CH3COO]- 396.21805 192.7
[M+Na-2H]- 358.17887 188.3
[M]+ 337.20365 182.5
[M]- 337.20475 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.