CID 3064733

7-(beta-hydroxy-p-nitrophenethyl)-8-(1-piperazinyl)-3-methylxanthine monohydrochloride

Structural Information

Molecular Formula
C18H21N7O5
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCNCC3)CC(C4=CC=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C18H21N7O5/c1-22-15-14(16(27)21-18(22)28)24(17(20-15)23-8-6-19-7-9-23)10-13(26)11-2-4-12(5-3-11)25(29)30/h2-5,13,19,26H,6-10H2,1H3,(H,21,27,28)
InChIKey
KGUKUTGCSVZBAH-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.16043 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.16771 193.6
[M+Na]+ 438.14965 199.5
[M-H]- 414.15315 194.2
[M+NH4]+ 433.19425 195.1
[M+K]+ 454.12359 188.1
[M+H-H2O]+ 398.15769 186.5
[M+HCOO]- 460.15863 203.4
[M+CH3COO]- 474.17428 212.9
[M+Na-2H]- 436.13510 197.3
[M]+ 415.15988 188.4
[M]- 415.16098 188.4
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.