CID 3012402

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

Structural Information

Molecular Formula
C29H28N4O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC=C(C=C5)O)C)C
InChI
InChI=1S/C29H28N4O3/c1-4-33-27-24(29(35)32(3)25-6-5-14-30-28(25)33)17-20(18-31-27)13-15-36-26-12-9-22(16-19(26)2)21-7-10-23(34)11-8-21/h5-12,14,16-18,34H,4,13,15H2,1-3H3
InChIKey
FCXVTNCLVYQIRE-UHFFFAOYSA-N
Compound name
2-ethyl-13-[2-[4-(4-hydroxyphenyl)-2-methylphenoxy]ethyl]-9-methyl-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

480.21616 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.22344 228.4
[M+Na]+ 503.20538 237.0
[M-H]- 479.20888 234.7
[M+NH4]+ 498.24998 231.8
[M+K]+ 519.17932 233.5
[M+H-H2O]+ 463.21342 214.8
[M+HCOO]- 525.21436 239.7
[M+CH3COO]- 539.23001 234.3
[M+Na-2H]- 501.19083 228.7
[M]+ 480.21561 228.9
[M]- 480.21671 228.9
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.