CID 444883

1css

Structural Information

Molecular Formula
C23H37FN7O18P3
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC[C@@H](C(=O)O)F)O
InChI
InChI=1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12+,15+,16+,17-,21+/m0/s1
InChIKey
JYRBBNPCUSRRNJ-KFJQBOOGSA-N
Compound name
(2S)-4-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-2-fluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.1392 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.14648 247.0
[M+Na]+ 834.12842 248.6
[M-H]- 810.13192 246.0
[M+NH4]+ 829.17302 246.8
[M+K]+ 850.10236 244.9
[M+H-H2O]+ 794.13646 229.9
[M+HCOO]- 856.13740 248.2
[M+CH3COO]- 870.15305 251.7
[M+Na-2H]- 832.11387 250.3
[M]+ 811.13865 244.4
[M]- 811.13975 244.4
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

No patent data available for this compound.