CID 3012448

3-pyridinecarboxamide, 6-chloro-n-[4-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-3-methylphenyl]-

Structural Information

Molecular Formula
C29H27ClN6O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)C5=CN=C(C=C5)Cl)C)C
InChI
InChI=1S/C29H27ClN6O3/c1-4-36-26-22(29(38)35(3)23-6-5-12-31-27(23)36)15-19(16-33-26)11-13-39-24-9-8-21(14-18(24)2)34-28(37)20-7-10-25(30)32-17-20/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,34,37)
InChIKey
GGTRDCQLSYLZRQ-UHFFFAOYSA-N
Compound name
6-chloro-N-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.1833 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.19058 237.5
[M+Na]+ 565.17252 247.2
[M-H]- 541.17602 243.6
[M+NH4]+ 560.21712 238.6
[M+K]+ 581.14646 243.7
[M+H-H2O]+ 525.18056 221.9
[M+HCOO]- 587.18150 245.2
[M+CH3COO]- 601.19715 242.6
[M+Na-2H]- 563.15797 238.3
[M]+ 542.18275 240.7
[M]- 542.18385 240.7
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.