CID 3012466

4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-n',3-dimethyl-benzohydrazide

Structural Information

Molecular Formula
C25H28N6O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NNC)C)C
InChI
InChI=1S/C25H28N6O3/c1-5-31-22-19(25(33)30(4)20-7-6-11-27-23(20)31)14-17(15-28-22)10-12-34-21-9-8-18(13-16(21)2)24(32)29-26-3/h6-9,11,13-15,26H,5,10,12H2,1-4H3,(H,29,32)
InChIKey
SJQIVVFNQLIGDN-UHFFFAOYSA-N
Compound name
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]-N',3-dimethylbenzohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.2223 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.22958 218.9
[M+Na]+ 483.21152 226.3
[M-H]- 459.21502 223.9
[M+NH4]+ 478.25612 223.7
[M+K]+ 499.18546 225.3
[M+H-H2O]+ 443.21956 206.0
[M+HCOO]- 505.22050 233.6
[M+CH3COO]- 519.23615 225.3
[M+Na-2H]- 481.19697 221.2
[M]+ 460.22175 220.1
[M]- 460.22285 220.1
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.