CID 3012407

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

Structural Information

Molecular Formula
C24H24N8O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=NNN=N5)C)C
InChI
InChI=1S/C24H24N8O2/c1-4-32-22-18(24(33)31(3)19-6-5-10-25-23(19)32)13-16(14-26-22)9-11-34-20-8-7-17(12-15(20)2)21-27-29-30-28-21/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,27,28,29,30)
InChIKey
AFAXGWPZRHBGMU-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-[2-methyl-4-(2H-tetrazol-5-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

456.2022 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.20948 220.5
[M+Na]+ 479.19142 231.3
[M-H]- 455.19492 223.3
[M+NH4]+ 474.23602 221.6
[M+K]+ 495.16536 225.2
[M+H-H2O]+ 439.19946 204.2
[M+HCOO]- 501.20040 229.2
[M+CH3COO]- 515.21605 225.8
[M+Na-2H]- 477.17687 220.4
[M]+ 456.20165 220.7
[M]- 456.20275 220.7
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.