CID 3012380

6h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[2-methyl-4-(5,6-dimethyl-3-pyridinyl)phenoxy]ethyl]-

Structural Information

Molecular Formula
C30H31N5O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CN=C(C(=C5)C)C)C)C
InChI
InChI=1S/C30H31N5O2/c1-6-35-28-25(30(36)34(5)26-8-7-12-31-29(26)35)16-22(17-33-28)11-13-37-27-10-9-23(15-20(27)3)24-14-19(2)21(4)32-18-24/h7-10,12,14-18H,6,11,13H2,1-5H3
InChIKey
KNWBBHWQRUUBAB-UHFFFAOYSA-N
Compound name
13-[2-[4-(5,6-dimethylpyridin-3-yl)-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

493.24777 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.25505 235.6
[M+Na]+ 516.23699 245.5
[M-H]- 492.24049 242.0
[M+NH4]+ 511.28159 238.2
[M+K]+ 532.21093 241.0
[M+H-H2O]+ 476.24503 220.6
[M+HCOO]- 538.24597 246.5
[M+CH3COO]- 552.26162 241.3
[M+Na-2H]- 514.22244 234.8
[M]+ 493.24722 237.5
[M]- 493.24832 237.5
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.