CID 155977945

Rac-(1r,2s,10r,11r,12s)-n-(3,4-dimethylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3,5,7-triene-5-carboxamide

Structural Information

Molecular Formula
C29H30N2O
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3[C@H]5CC[C@@H]4C5)C6=CC=CC=C6)C
InChI
InChI=1S/C29H30N2O/c1-17-8-12-23(14-18(17)2)30-29(32)22-11-13-25-24(16-22)26-20-9-10-21(15-20)27(26)28(31-25)19-6-4-3-5-7-19/h3-8,11-14,16,20-21,26-28,31H,9-10,15H2,1-2H3,(H,30,32)/t20-,21+,26-,27-,28+/m0/s1
InChIKey
JQWRPMXXUZANHG-LVPLEIMCSA-N
Compound name
(1S,2R,10S,11S,12R)-N-(3,4-dimethylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.2358 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24308 203.2
[M+Na]+ 445.22502 208.0
[M-H]- 421.22852 211.0
[M+NH4]+ 440.26962 217.6
[M+K]+ 461.19896 199.2
[M+H-H2O]+ 405.23306 194.3
[M+HCOO]- 467.23400 215.7
[M+CH3COO]- 481.24965 210.6
[M+Na-2H]- 443.21047 199.9
[M]+ 422.23525 199.1
[M]- 422.23635 199.1
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.