CID 3012391

Schembl4700344

Structural Information

Molecular Formula
C27H25N5O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CC=NC=C5)C
InChI
InChI=1S/C27H25N5O2/c1-3-32-25-23(27(33)31(2)24-5-4-13-29-26(24)32)17-19(18-30-25)12-16-34-22-8-6-20(7-9-22)21-10-14-28-15-11-21/h4-11,13-15,17-18H,3,12,16H2,1-2H3
InChIKey
OQPCGMSAEJYWQU-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-(4-pyridin-4-ylphenoxy)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

451.20084 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.20812 219.9
[M+Na]+ 474.19006 228.7
[M-H]- 450.19356 225.6
[M+NH4]+ 469.23466 223.3
[M+K]+ 490.16400 224.1
[M+H-H2O]+ 434.19810 204.9
[M+HCOO]- 496.19904 231.8
[M+CH3COO]- 510.21469 226.0
[M+Na-2H]- 472.17551 222.8
[M]+ 451.20029 219.7
[M]- 451.20139 219.7
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.