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]+ 423.243076 203.2
[M+Na]+ 445.225018 208.0
[M-H]- 421.228524 211.0
[M+NH4]+ 440.269623 217.6
[M+K]+ 461.198958 199.2
[M+H-H2O]+ 405.233060 194.3
[M+HCOO]- 467.234001 215.7
[M+CH3COO]- 481.249651 210.6
[M+Na-2H]- 443.210466 199.9
[M]+ 422.23525142 199.1
[M]- 422.23634858 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.