CID 3046579

62401-91-6

Structural Information

Molecular Formula
C19H25N5O5
SMILES
CC(CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)NCC(C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C19H25N5O5/c1-11(20-9-15(27)12-4-5-13(25)14(26)8-12)6-7-24-10-21-17-16(24)18(28)23(3)19(29)22(17)2/h4-5,8,10-11,15,20,25-27H,6-7,9H2,1-3H3
InChIKey
CJEOBARKFDOSRV-UHFFFAOYSA-N
Compound name
7-[3-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.18558 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19286 196.1
[M+Na]+ 426.17480 205.4
[M-H]- 402.17830 196.7
[M+NH4]+ 421.21940 202.7
[M+K]+ 442.14874 200.1
[M+H-H2O]+ 386.18284 186.9
[M+HCOO]- 448.18378 210.9
[M+CH3COO]- 462.19943 223.5
[M+Na-2H]- 424.16025 195.2
[M]+ 403.18503 200.9
[M]- 403.18613 200.9
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.