CID 3012403

6h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-8-[2-[(3',5'-difluoro-4'-hydroxy-3-methyl[1,1'-biphenyl]-4-yl)oxy]ethyl]-5-methyl-

Structural Information

Molecular Formula
C29H26F2N4O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC(=C(C(=C5)F)O)F)C)C
InChI
InChI=1S/C29H26F2N4O3/c1-4-35-27-21(29(37)34(3)24-6-5-10-32-28(24)35)13-18(16-33-27)9-11-38-25-8-7-19(12-17(25)2)20-14-22(30)26(36)23(31)15-20/h5-8,10,12-16,36H,4,9,11H2,1-3H3
InChIKey
AVRXBGPXNBPADS-UHFFFAOYSA-N
Compound name
13-[2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-methylphenoxy]ethyl]-2-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

516.1973 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.20458 234.2
[M+Na]+ 539.18652 244.6
[M-H]- 515.19002 238.8
[M+NH4]+ 534.23112 236.7
[M+K]+ 555.16046 240.5
[M+H-H2O]+ 499.19456 219.1
[M+HCOO]- 561.19550 243.5
[M+CH3COO]- 575.21115 239.6
[M+Na-2H]- 537.17197 232.1
[M]+ 516.19675 233.9
[M]- 516.19785 233.9
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.