CID 3008130

89889-81-6

Structural Information

Molecular Formula
C18H19ClN4O5
SMILES
CC1=NN(C2=C1N=CN(C2=O)CC3=CC=C(C=C3)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C18H19ClN4O5/c1-9-13-14(23(21-9)18-16(26)15(25)12(7-24)28-18)17(27)22(8-20-13)6-10-2-4-11(19)5-3-10/h2-5,8,12,15-16,18,24-26H,6-7H2,1H3/t12-,15-,16-,18-/m1/s1
InChIKey
FPZQZRGAZAKAHO-HALQFCHDSA-N
Compound name
6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.1044 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11168 193.4
[M+Na]+ 429.09362 205.2
[M-H]- 405.09712 198.1
[M+NH4]+ 424.13822 201.6
[M+K]+ 445.06756 199.4
[M+H-H2O]+ 389.10166 185.1
[M+HCOO]- 451.10260 203.0
[M+CH3COO]- 465.11825 202.8
[M+Na-2H]- 427.07907 190.6
[M]+ 406.10385 199.1
[M]- 406.10495 199.1
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.