CID 3047128

D 1961

Structural Information

Molecular Formula
C19H25N5O4
SMILES
CC(CC1=CC=C(C=C1)O)NCC(CN2C=NC3=C2C(=O)N(C(=O)N3C)C)O
InChI
InChI=1S/C19H25N5O4/c1-12(8-13-4-6-14(25)7-5-13)20-9-15(26)10-24-11-21-17-16(24)18(27)23(3)19(28)22(17)2/h4-7,11-12,15,20,25-26H,8-10H2,1-3H3
InChIKey
WTSHKYCDZBZLLS-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[1-(4-hydroxyphenyl)propan-2-ylamino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.19064 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.19792 192.9
[M+Na]+ 410.17986 202.2
[M-H]- 386.18336 194.4
[M+NH4]+ 405.22446 200.7
[M+K]+ 426.15380 196.6
[M+H-H2O]+ 370.18790 183.2
[M+HCOO]- 432.18884 209.0
[M+CH3COO]- 446.20449 221.8
[M+Na-2H]- 408.16531 193.0
[M]+ 387.19009 197.7
[M]- 387.19119 197.7
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.