CID 135508735

2'fda^6(nphth)prg

Structural Information

Molecular Formula
C31H32FN10O10P
SMILES
C1=CC=C2C=C(C=CC2=C1)CNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)O)F
InChI
InChI=1S/C31H32FN10O10P/c32-19-24(52-53(47,48)49-10-18-22(44)23(45)30(51-18)42-13-38-21-27(42)39-31(33)40-28(21)46)17(9-43)50-29(19)41-12-37-20-25(35-11-36-26(20)41)34-8-14-5-6-15-3-1-2-4-16(15)7-14/h1-7,11-13,17-19,22-24,29-30,43-45H,8-10H2,(H,47,48)(H,34,35,36)(H3,33,39,40,46)/t17-,18-,19-,22-,23-,24-,29-,30-/m1/s1
InChIKey
CNLISKMRUXGXTJ-XTRJVBETSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[6-(naphthalen-2-ylmethylamino)purin-9-yl]oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.20245 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.20973 234.1
[M+Na]+ 777.19167 241.9
[M-H]- 753.19517 225.6
[M+NH4]+ 772.23627 235.0
[M+K]+ 793.16561 241.3
[M+H-H2O]+ 737.19971 219.3
[M+HCOO]- 799.20065 236.5
[M+CH3COO]- 813.21630 240.0
[M+Na-2H]- 775.17712 222.8
[M]+ 754.20190 247.4
[M]- 754.20300 247.4
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.