CID 453994

Nsc610580

Structural Information

Molecular Formula
C14H14ClN5O5
SMILES
C1=C(N2C=NC3=C(C2=NC1=O)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CCl
InChI
InChI=1S/C14H14ClN5O5/c15-2-6-1-8(22)18-13-9-12(17-5-19(6)13)20(4-16-9)14-11(24)10(23)7(3-21)25-14/h1,4-5,7,10-11,14,21,23-24H,2-3H2/t7-,10-,11-,14-/m1/s1
InChIKey
XIYCPUVFSMVMDO-FRJWGUMJSA-N
Compound name
7-(chloromethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.06836 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.07564 181.2
[M+Na]+ 390.05758 193.9
[M-H]- 366.06108 182.3
[M+NH4]+ 385.10218 190.6
[M+K]+ 406.03152 188.6
[M+H-H2O]+ 350.06562 173.2
[M+HCOO]- 412.06656 189.1
[M+CH3COO]- 426.08221 190.8
[M+Na-2H]- 388.04303 181.4
[M]+ 367.06781 186.8
[M]- 367.06891 186.8
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.