CID 3012299

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

Structural Information

Molecular Formula
C25H26N6O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4N(C(=O)N5C)C)C
InChI
InChI=1S/C25H26N6O3/c1-5-31-22-17(24(32)28(2)19-9-7-12-26-23(19)31)14-16(15-27-22)11-13-34-20-10-6-8-18-21(20)30(4)25(33)29(18)3/h6-10,12,14-15H,5,11,13H2,1-4H3
InChIKey
XBGOUODRYSWXFM-UHFFFAOYSA-N
Compound name
13-[2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)oxyethyl]-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

458.20663 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.213906 221.6
[M+Na]+ 481.195848 234.7
[M-H]- 457.199354 226.7
[M+NH4]+ 476.240453 227.6
[M+K]+ 497.169788 230.1
[M+H-H2O]+ 441.203890 208.2
[M+HCOO]- 503.204831 234.0
[M+CH3COO]- 517.220481 229.2
[M+Na-2H]- 479.181296 221.6
[M]+ 458.20608142 226.8
[M]- 458.20717858 226.8
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.