CID 460868

Chembl165335

Structural Information

Molecular Formula
C15H20N4O
SMILES
C[C@H]1CN2C3=C(CN1CC4CC4)C=C(C=C3NC2=O)N
InChI
InChI=1S/C15H20N4O/c1-9-6-19-14-11(8-18(9)7-10-2-3-10)4-12(16)5-13(14)17-15(19)20/h4-5,9-10H,2-3,6-8,16H2,1H3,(H,17,20)/t9-/m0/s1
InChIKey
SYYQVSNQODQDAN-VIFPVBQESA-N
Compound name
(11S)-6-amino-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

272.1637 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.17098 166.3
[M+Na]+ 295.15292 176.9
[M-H]- 271.15642 171.0
[M+NH4]+ 290.19752 176.9
[M+K]+ 311.12686 172.8
[M+H-H2O]+ 255.16096 158.1
[M+HCOO]- 317.16190 183.0
[M+CH3COO]- 331.17755 176.4
[M+Na-2H]- 293.13837 169.0
[M]+ 272.16315 165.8
[M]- 272.16425 165.8
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