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]+ 372.166636 187.3
[M+Na]+ 394.148578 197.8
[M-H]- 370.152084 190.3
[M+NH4]+ 389.193183 196.3
[M+K]+ 410.122518 192.6
[M+H-H2O]+ 354.156620 177.6
[M+HCOO]- 416.157561 205.5
[M+CH3COO]- 430.173211 220.3
[M+Na-2H]- 392.134026 188.3
[M]+ 371.15881142 192.9
[M]- 371.15990858 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.