CID 463563

Dipyridodiazepinone deriv. 43

Structural Information

Molecular Formula
C19H17N5O
SMILES
CN1C2=C(N=C(C=C2)C3=CNC=C3)N(C4=C(C1=O)C=CC=N4)C5CC5
InChI
InChI=1S/C19H17N5O/c1-23-16-7-6-15(12-8-10-20-11-12)22-18(16)24(13-4-5-13)17-14(19(23)25)3-2-9-21-17/h2-3,6-11,13,20H,4-5H2,1H3
InChIKey
GISQDTWWOXOIKD-UHFFFAOYSA-N
Compound name
2-cyclopropyl-9-methyl-5-(1H-pyrrol-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

5
Patents

331.1433 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15058 190.7
[M+Na]+ 354.13252 202.0
[M-H]- 330.13602 196.2
[M+NH4]+ 349.17712 196.1
[M+K]+ 370.10646 196.0
[M+H-H2O]+ 314.14056 179.2
[M+HCOO]- 376.14150 204.5
[M+CH3COO]- 390.15715 198.7
[M+Na-2H]- 352.11797 191.9
[M]+ 331.14275 189.2
[M]- 331.14385 189.2
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