CID 135524756

Chembl1188089

Structural Information

Molecular Formula
C19H26N6O3
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CCCCN(CCO)CCO
InChI
InChI=1S/C19H26N6O3/c26-12-10-24(11-13-27)8-4-5-9-25-14-20-16-17(25)22-19(23-18(16)28)21-15-6-2-1-3-7-15/h1-3,6-7,14,26-27H,4-5,8-13H2,(H2,21,22,23,28)
InChIKey
QDYUJYCBYZEGGD-UHFFFAOYSA-N
Compound name
2-anilino-9-[4-[bis(2-hydroxyethyl)amino]butyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.20663 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21391 188.6
[M+Na]+ 409.19585 194.6
[M-H]- 385.19935 188.9
[M+NH4]+ 404.24045 195.5
[M+K]+ 425.16979 188.5
[M+H-H2O]+ 369.20389 177.7
[M+HCOO]- 431.20483 206.8
[M+CH3COO]- 445.22048 220.5
[M+Na-2H]- 407.18130 193.3
[M]+ 386.20608 191.5
[M]- 386.20718 191.5
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.