CID 60148

Brn 1092139

Structural Information

Molecular Formula
C17H21N5O3
SMILES
CC(C(C1=CC=CC=C1)O)NC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C17H21N5O3/c1-10(13(23)11-8-6-5-7-9-11)18-16-19-14-12(20(16)2)15(24)22(4)17(25)21(14)3/h5-10,13,23H,1-4H3,(H,18,19)
InChIKey
NYGMAEUJKDAYMA-UHFFFAOYSA-N
Compound name
8-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.16443 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17171 181.5
[M+Na]+ 366.15365 192.6
[M-H]- 342.15715 184.7
[M+NH4]+ 361.19825 192.0
[M+K]+ 382.12759 187.3
[M+H-H2O]+ 326.16169 172.1
[M+HCOO]- 388.16263 199.7
[M+CH3COO]- 402.17828 215.9
[M+Na-2H]- 364.13910 182.8
[M]+ 343.16388 186.2
[M]- 343.16498 186.2
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.