CID 46863668

Psi-352938

Structural Information

Molecular Formula
C16H23FN5O6P
SMILES
CCOC1=NC(=NC2=C1N=CN2[C@H]3[C@]([C@H]4[C@H](O3)COP(=O)(O4)OC(C)C)(C)F)N
InChI
InChI=1S/C16H23FN5O6P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-29(23,28-11)27-8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t9-,11-,14-,16-,29?/m1/s1
InChIKey
PVRFQJIRERYGTQ-UYISCHNFSA-N
Compound name
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

387
Patents

431.137 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14428 195.6
[M+Na]+ 454.12622 204.0
[M+NH4]+ 449.17082 200.8
[M+K]+ 470.10016 202.9
[M-H]- 430.12972 197.2
[M+Na-2H]- 452.11167 195.7
[M]+ 431.13645 197.0
[M]- 431.13755 197.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe