CID 44457307

Ins48823

Structural Information

Molecular Formula
C26H31N4O20P3
SMILES
C1=CC=C(C=C1)CC2O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=CC(=O)NC4=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]5[C@@H]([C@@H]([C@H](O5)N6C=CC(=O)NC6=O)O)O
InChI
InChI=1S/C26H31N4O20P3/c31-16-6-8-29(25(35)27-16)23-20(34)19(33)14(45-23)11-43-51(37,38)49-53(41,42)50-52(39,40)44-12-15-21-22(24(46-15)30-9-7-17(32)28-26(30)36)48-18(47-21)10-13-4-2-1-3-5-13/h1-9,14-15,18-24,33-34H,10-12H2,(H,37,38)(H,39,40)(H,41,42)(H,27,31,35)(H,28,32,36)/t14-,15+,18?,19-,20-,21+,22+,23-,24+/m0/s1
InChIKey
FIZCPSOYGRAJHH-LAJHJGSGSA-N
Compound name
[[(3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

38
Patents

812.07446 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.08174 240.9
[M+Na]+ 835.06368 244.9
[M-H]- 811.06718 240.5
[M+NH4]+ 830.10828 241.9
[M+K]+ 851.03762 245.4
[M+H-H2O]+ 795.07172 232.1
[M+HCOO]- 857.07266 243.6
[M+CH3COO]- 871.08831 247.3
[M+Na-2H]- 833.04913 236.1
[M]+ 812.07391 235.0
[M]- 812.07501 235.0
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