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]+ 337.22743 184.5
[M+Na]+ 359.20937 190.9
[M-H]- 335.21287 187.5
[M+NH4]+ 354.25397 200.4
[M+K]+ 375.18331 184.0
[M+H-H2O]+ 319.21741 175.2
[M+HCOO]- 381.21835 197.1
[M+CH3COO]- 395.23400 192.9
[M+Na-2H]- 357.19482 187.7
[M]+ 336.21960 180.6
[M]- 336.22070 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.