CID 3047126

D 476 (+-)

Structural Information

Molecular Formula
C18H21N5O4
SMILES
CC(C(=O)C1=CC=C(C=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H21N5O4/c1-11(15(25)12-4-6-13(24)7-5-12)19-8-9-23-10-20-16-14(23)17(26)22(3)18(27)21(16)2/h4-7,10-11,19,24H,8-9H2,1-3H3
InChIKey
KYWXQVGPFZQJIA-UHFFFAOYSA-N
Compound name
7-[2-[[1-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.15936 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16664 186.8
[M+Na]+ 394.14858 199.6
[M+NH4]+ 389.19318 190.1
[M+K]+ 410.12252 197.2
[M-H]- 370.15208 187.0
[M+Na-2H]- 392.13403 190.8
[M]+ 371.15881 188.3
[M]- 371.15991 188.3
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.