CID 3012300

11-ethyl-5-methyl-8-[2-[(3-methyl-2-oxo-1h-benzimidazol-4-yl)oxy]ethyl]dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C24H24N6O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4N(C(=O)N5)C)C
InChI
InChI=1S/C24H24N6O3/c1-4-30-21-16(23(31)28(2)18-8-6-11-25-22(18)30)13-15(14-26-21)10-12-33-19-9-5-7-17-20(19)29(3)24(32)27-17/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,27,32)
InChIKey
VGVDEQXAQTXUBJ-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-[(3-methyl-2-oxo-1H-benzimidazol-4-yl)oxy]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

444.19098 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.19826 216.5
[M+Na]+ 467.18020 228.9
[M-H]- 443.18370 220.3
[M+NH4]+ 462.22480 222.2
[M+K]+ 483.15414 223.8
[M+H-H2O]+ 427.18824 203.5
[M+HCOO]- 489.18918 228.0
[M+CH3COO]- 503.20483 223.7
[M+Na-2H]- 465.16565 217.5
[M]+ 444.19043 219.6
[M]- 444.19153 219.6
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.