CID 3012405

11-ethyl-5-methyl-8-[2-[2-methyl-4-(p-tolyl)phenoxy]ethyl]dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C30H30N4O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC=C(C=C5)C)C)C
InChI
InChI=1S/C30H30N4O2/c1-5-34-28-25(30(35)33(4)26-7-6-15-31-29(26)34)18-22(19-32-28)14-16-36-27-13-12-24(17-21(27)3)23-10-8-20(2)9-11-23/h6-13,15,17-19H,5,14,16H2,1-4H3
InChIKey
KCHKXFLAQJRRNG-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-[2-methyl-4-(4-methylphenyl)phenoxy]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

0
Patents

478.23688 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.24416 229.7
[M+Na]+ 501.22610 238.7
[M-H]- 477.22960 237.0
[M+NH4]+ 496.27070 233.9
[M+K]+ 517.20004 234.4
[M+H-H2O]+ 461.23414 215.7
[M+HCOO]- 523.23508 241.9
[M+CH3COO]- 537.25073 235.9
[M+Na-2H]- 499.21155 229.6
[M]+ 478.23633 230.7
[M]- 478.23743 230.7
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.