CID 3046582

62401-96-1

Structural Information

Molecular Formula
C18H23N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CNCC(C3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)9-13(25)7-19-8-14(26)11-3-5-12(24)6-4-11/h3-6,10,13-14,19,24-26H,7-9H2,1-2H3
InChIKey
HQNBNESOAWELHK-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.16992 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.17720 190.8
[M+Na]+ 412.15914 199.7
[M-H]- 388.16264 191.2
[M+NH4]+ 407.20374 197.6
[M+K]+ 428.13308 194.5
[M+H-H2O]+ 372.16718 181.4
[M+HCOO]- 434.16812 205.9
[M+CH3COO]- 448.18377 219.2
[M+Na-2H]- 410.14459 191.2
[M]+ 389.16937 194.9
[M]- 389.17047 194.9
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.