CID 3012451

Acetamide, 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
C25H27N5O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)C)C)C
InChI
InChI=1S/C25H27N5O3/c1-5-30-23-20(25(32)29(4)21-7-6-11-26-24(21)30)14-18(15-27-23)10-12-33-22-9-8-19(13-16(22)2)28-17(3)31/h6-9,11,13-15H,5,10,12H2,1-4H3,(H,28,31)
InChIKey
DGEUEPMXIYPNCB-UHFFFAOYSA-N
Compound name
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]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.2114 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.21868 214.8
[M+Na]+ 468.20062 223.0
[M-H]- 444.20412 219.7
[M+NH4]+ 463.24522 220.4
[M+K]+ 484.17456 221.5
[M+H-H2O]+ 428.20866 202.3
[M+HCOO]- 490.20960 228.4
[M+CH3COO]- 504.22525 221.8
[M+Na-2H]- 466.18607 216.3
[M]+ 445.21085 216.5
[M]- 445.21195 216.5
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.