CID 3047962

Brn 1437979

Structural Information

Molecular Formula
C22H28N2O
SMILES
C[C@H]1[C@@H]2CC3=C([C@@]1(CCN2CCC4=CC=C(C=C4)N)C)C=C(C=C3)O
InChI
InChI=1S/C22H28N2O/c1-15-21-13-17-5-8-19(25)14-20(17)22(15,2)10-12-24(21)11-9-16-3-6-18(23)7-4-16/h3-8,14-15,21,25H,9-13,23H2,1-2H3/t15-,21-,22+/m0/s1
InChIKey
SJQCUSPSZGBBJZ-UZQPLGKSSA-N
Compound name
(1R,9S,13R)-10-[2-(4-aminophenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.22015 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.227426 184.5
[M+Na]+ 359.209368 190.9
[M-H]- 335.212874 187.5
[M+NH4]+ 354.253973 200.4
[M+K]+ 375.183308 184.0
[M+H-H2O]+ 319.217410 175.2
[M+HCOO]- 381.218351 197.1
[M+CH3COO]- 395.234001 192.9
[M+Na-2H]- 357.194816 187.7
[M]+ 336.21960142 180.6
[M]- 336.22069858 180.6
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.