CID 3046584

D 4933

Structural Information

Molecular Formula
C17H21N5O6
SMILES
CN1C2=C(C(=O)NC1=O)N(C=N2)CC(CNCC(C3=CC(=CC(=C3)O)O)O)O
InChI
InChI=1S/C17H21N5O6/c1-21-15-14(16(27)20-17(21)28)22(8-19-15)7-12(25)5-18-6-13(26)9-2-10(23)4-11(24)3-9/h2-4,8,12-13,18,23-26H,5-7H2,1H3,(H,20,27,28)
InChIKey
RAIKCYJJZHHHNG-UHFFFAOYSA-N
Compound name
7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.14917 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.15645 188.6
[M+Na]+ 414.13839 196.7
[M-H]- 390.14189 186.7
[M+NH4]+ 409.18299 193.9
[M+K]+ 430.11233 191.2
[M+H-H2O]+ 374.14643 179.9
[M+HCOO]- 436.14737 201.3
[M+CH3COO]- 450.16302 215.0
[M+Na-2H]- 412.12384 189.0
[M]+ 391.14862 190.3
[M]- 391.14972 190.3
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.