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

literature stripe

Patent stripe

patents stripe