CID 3048029

63870-12-2

Structural Information

Molecular Formula
C28H30N2O2
SMILES
C[C@H]1[C@H]2CC3=C([C@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)OC(=O)C5=CN=CC=C5
InChI
InChI=1S/C28H30N2O2/c1-20-26-17-22-10-11-24(32-27(31)23-9-6-14-29-19-23)18-25(22)28(20,2)13-16-30(26)15-12-21-7-4-3-5-8-21/h3-11,14,18-20,26H,12-13,15-17H2,1-2H3/t20-,26+,28-/m0/s1
InChIKey
IXBOJGHLETUNTB-GFNGZDJJSA-N
Compound name
[(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.23074 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.23802 209.4
[M+Na]+ 449.21996 213.9
[M-H]- 425.22346 214.7
[M+NH4]+ 444.26456 219.7
[M+K]+ 465.19390 206.8
[M+H-H2O]+ 409.22800 195.5
[M+HCOO]- 471.22894 219.8
[M+CH3COO]- 485.24459 215.6
[M+Na-2H]- 447.20541 211.6
[M]+ 426.23019 207.4
[M]- 426.23129 207.4
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.