CID 49862682

Chembl1209729

Structural Information

Molecular Formula
C32H35N6O9P
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H]([C@@]([C@@H](O2)N3C=NC4=C3N=C(N=C4OC)N)(C)O)O)OC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C32H35N6O9P/c1-19(29(40)44-16-20-10-5-4-6-11-20)37-48(42,47-23-15-9-13-21-12-7-8-14-22(21)23)45-17-24-26(39)32(2,41)30(46-24)38-18-34-25-27(38)35-31(33)36-28(25)43-3/h4-15,18-19,24,26,30,39,41H,16-17H2,1-3H3,(H,37,42)(H2,33,35,36)/t19-,24+,26+,30+,32+,48?/m0/s1
InChIKey
SPVHFDYIGLHCIH-WHHJPMMWSA-N
Compound name
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

678.22034 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.22762 235.9
[M+Na]+ 701.20956 244.2
[M-H]- 677.21306 233.0
[M+NH4]+ 696.25416 238.3
[M+K]+ 717.18350 236.7
[M+H-H2O]+ 661.21760 218.0
[M+HCOO]- 723.21854 240.0
[M+CH3COO]- 737.23419 273.8
[M+Na-2H]- 699.19501 240.0
[M]+ 678.21979 255.0
[M]- 678.22089 255.0
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

No patent data available for this compound.