CID 3012393

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

Structural Information

Molecular Formula
C25H23N5O2S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CSC=N5)C
InChI
InChI=1S/C25H23N5O2S/c1-3-30-23-20(25(31)29(2)22-5-4-11-26-24(22)30)13-17(14-27-23)10-12-32-19-8-6-18(7-9-19)21-15-33-16-28-21/h4-9,11,13-16H,3,10,12H2,1-2H3
InChIKey
YMXJIXWVRCSXMC-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-[4-(1,3-thiazol-4-yl)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

457.15726 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16454 215.9
[M+Na]+ 480.14648 225.7
[M-H]- 456.14998 222.7
[M+NH4]+ 475.19108 222.0
[M+K]+ 496.12042 221.4
[M+H-H2O]+ 440.15452 203.8
[M+HCOO]- 502.15546 225.7
[M+CH3COO]- 516.17111 223.0
[M+Na-2H]- 478.13193 214.7
[M]+ 457.15671 218.6
[M]- 457.15781 218.6
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.