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 187.3
[M+Na]+ 394.14858 197.8
[M-H]- 370.15208 190.3
[M+NH4]+ 389.19318 196.3
[M+K]+ 410.12252 192.6
[M+H-H2O]+ 354.15662 177.6
[M+HCOO]- 416.15756 205.5
[M+CH3COO]- 430.17321 220.3
[M+Na-2H]- 392.13403 188.3
[M]+ 371.15881 192.9
[M]- 371.15991 192.9
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.