CID 130205852

Ab-680

Structural Information

Molecular Formula
C20H24ClFN4O9P2
SMILES
C[C@@H](C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl
InChI
InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
InChIKey
MFYLCAMJNGIULC-KCVUFLITSA-N
Compound name
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

222
Patents

580.0691 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.07638 220.7
[M+Na]+ 603.05832 225.4
[M+NH4]+ 598.10292 219.3
[M+K]+ 619.03226 231.3
[M-H]- 579.06182 217.8
[M+Na-2H]- 601.04377 218.8
[M]+ 580.06855 219.8
[M]- 580.06965 219.8
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