CID 463547

Dipyridodiazepinone deriv. 27

Structural Information

Molecular Formula
C18H21N5O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)N4CCCC4)C
InChI
InChI=1S/C18H21N5O/c1-3-23-16-13(7-6-10-19-16)18(24)21(2)14-8-9-15(20-17(14)23)22-11-4-5-12-22/h6-10H,3-5,11-12H2,1-2H3
InChIKey
OKBJYZHLIFUWOD-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-pyrrolidin-1-yl-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

1
References

4
Patents

323.17462 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18190 181.2
[M+Na]+ 346.16384 190.1
[M-H]- 322.16734 184.6
[M+NH4]+ 341.20844 192.0
[M+K]+ 362.13778 186.8
[M+H-H2O]+ 306.17188 168.8
[M+HCOO]- 368.17282 193.6
[M+CH3COO]- 382.18847 189.9
[M+Na-2H]- 344.14929 182.4
[M]+ 323.17407 177.9
[M]- 323.17517 177.9
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.