CID 453998

Tb3:ribopyrimidoppo4

Structural Information

Molecular Formula
C14H15ClN5O8P
SMILES
C1=C(N=C2C3=C(N=CN2C1=O)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CCl
InChI
InChI=1S/C14H15ClN5O8P/c15-2-6-1-8(21)19-5-17-12-9(13(19)18-6)16-4-20(12)14-11(23)10(22)7(28-14)3-27-29(24,25)26/h1,4-5,7,10-11,14,22-23H,2-3H2,(H2,24,25,26)/t7-,10-,11-,14-/m1/s1
InChIKey
OYYKCAPJMJKHQO-FRJWGUMJSA-N
Compound name
[(2R,3S,4R,5R)-5-[9-(chloromethyl)-7-oxopyrimido[2,1-f]purin-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.03467 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.04195 193.8
[M+Na]+ 470.02389 203.2
[M-H]- 446.02739 192.9
[M+NH4]+ 465.06849 199.0
[M+K]+ 485.99783 201.1
[M+H-H2O]+ 430.03193 184.3
[M+HCOO]- 492.03287 203.6
[M+CH3COO]- 506.04852 219.8
[M+Na-2H]- 468.00934 192.7
[M]+ 447.03412 200.3
[M]- 447.03522 200.3
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.