CID 465243

Chembl163724

Structural Information

Molecular Formula
C18H25N3O
SMILES
CC(C)[C@H]1CN2C3=C(CN1CC=C(C)C)C=CC=C3NC2=O
InChI
InChI=1S/C18H25N3O/c1-12(2)8-9-20-10-14-6-5-7-15-17(14)21(18(22)19-15)11-16(20)13(3)4/h5-8,13,16H,9-11H2,1-4H3,(H,19,22)/t16-/m1/s1
InChIKey
VXGOAJJEESHRSD-MRXNPFEDSA-N
Compound name
(11S)-10-(3-methylbut-2-enyl)-11-propan-2-yl-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

1
References

0
Patents

299.19977 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.20705 173.0
[M+Na]+ 322.18899 180.7
[M-H]- 298.19249 174.4
[M+NH4]+ 317.23359 187.6
[M+K]+ 338.16293 178.5
[M+H-H2O]+ 282.19703 165.1
[M+HCOO]- 344.19797 186.6
[M+CH3COO]- 358.21362 182.5
[M+Na-2H]- 320.17444 173.4
[M]+ 299.19922 171.8
[M]- 299.20032 171.8
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.