CID 135499906

Chembl1196473

Structural Information

Molecular Formula
C21H26N6O
SMILES
C=CCN(CCCCN1C=NC2=C1N=C(NC2=O)NC3=CC=CC=C3)CC=C
InChI
InChI=1S/C21H26N6O/c1-3-12-26(13-4-2)14-8-9-15-27-16-22-18-19(27)24-21(25-20(18)28)23-17-10-6-5-7-11-17/h3-7,10-11,16H,1-2,8-9,12-15H2,(H2,23,24,25,28)
InChIKey
VKFKZKOLOJWSKL-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-[bis(prop-2-enyl)amino]butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.2168 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22408 192.6
[M+Na]+ 401.20602 199.7
[M-H]- 377.20952 194.9
[M+NH4]+ 396.25062 201.1
[M+K]+ 417.17996 191.8
[M+H-H2O]+ 361.21406 180.9
[M+HCOO]- 423.21500 212.9
[M+CH3COO]- 437.23065 225.0
[M+Na-2H]- 399.19147 196.4
[M]+ 378.21625 195.5
[M]- 378.21735 195.5
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.