CID 18931306

Chembl90460

Structural Information

Molecular Formula
C20H28N4O5
SMILES
COC1=CC(=C(C=C1C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3)N)OC
InChI
InChI=1S/C20H28N4O5/c1-28-16-12-17(29-2)14(21)11-13(16)15(25)5-3-4-8-24-9-6-20(7-10-24)18(26)22-19(27)23-20/h11-12H,3-10,21H2,1-2H3,(H2,22,23,26,27)
InChIKey
GELFVRXBACZDOP-UHFFFAOYSA-N
Compound name
8-[5-(5-amino-2,4-dimethoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

3
Patents

404.20596 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.21324 196.1
[M+Na]+ 427.19518 200.3
[M-H]- 403.19868 197.2
[M+NH4]+ 422.23978 204.7
[M+K]+ 443.16912 195.4
[M+H-H2O]+ 387.20322 186.9
[M+HCOO]- 449.20416 207.1
[M+CH3COO]- 463.21981 221.0
[M+Na-2H]- 425.18063 192.6
[M]+ 404.20541 192.2
[M]- 404.20651 192.2
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