CID 3056913

D 469

Structural Information

Molecular Formula
C17H21N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC=C(C=C3)O)O
InChI
InChI=1S/C17H21N5O4/c1-20-15-14(16(25)21(2)17(20)26)22(10-19-15)8-7-18-9-13(24)11-3-5-12(23)6-4-11/h3-6,10,13,18,23-24H,7-9H2,1-2H3
InChIKey
HQMLFJNSQUJCAE-UHFFFAOYSA-N
Compound name
7-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.15936 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16664 184.4
[M+Na]+ 382.14858 195.0
[M-H]- 358.15208 186.2
[M+NH4]+ 377.19318 193.5
[M+K]+ 398.12252 189.2
[M+H-H2O]+ 342.15662 174.9
[M+HCOO]- 404.15756 202.3
[M+CH3COO]- 418.17321 215.0
[M+Na-2H]- 380.13403 186.5
[M]+ 359.15881 189.2
[M]- 359.15991 189.2
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.