CID 463191

Dipyridodiazepinone deriv. 64

Structural Information

Molecular Formula
C20H17N5O
SMILES
CN1C2=C(N=C(C=C2)C3=CN=CC=C3)N(C4=C(C1=O)C=CC=N4)C5CC5
InChI
InChI=1S/C20H17N5O/c1-24-17-9-8-16(13-4-2-10-21-12-13)23-19(17)25(14-6-7-14)18-15(20(24)26)5-3-11-22-18/h2-5,8-12,14H,6-7H2,1H3
InChIKey
SASUXSFGYXUPHS-UHFFFAOYSA-N
Compound name
2-cyclopropyl-9-methyl-5-pyridin-3-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

0
Patents

343.1433 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.150576 198.4
[M+Na]+ 366.132518 209.7
[M-H]- 342.136024 204.4
[M+NH4]+ 361.177123 202.1
[M+K]+ 382.106458 204.7
[M+H-H2O]+ 326.140560 185.6
[M+HCOO]- 388.141501 212.4
[M+CH3COO]- 402.157151 206.0
[M+Na-2H]- 364.117966 202.2
[M]+ 343.14275142 197.6
[M]- 343.14384858 197.6
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

No patent data available for this compound.