CID 49862684

Chembl1209731

Structural Information

Molecular Formula
C28H35N6O9P
SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3OC)N)(C)O)O)OC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C28H35N6O9P/c1-15(2)41-25(36)16(3)33-44(38,43-19-12-8-10-17-9-6-7-11-18(17)19)40-13-20-22(35)28(4,37)26(42-20)34-14-30-21-23(34)31-27(29)32-24(21)39-5/h6-12,14-16,20,22,26,35,37H,13H2,1-5H3,(H,33,38)(H2,29,31,32)/t16-,20+,22+,26+,28+,44?/m0/s1
InChIKey
VILRWWYXEPUNIH-KFHKAUHRSA-N
Compound name
propan-2-yl (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

1
References

0
Patents

630.22034 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.22762 229.5
[M+Na]+ 653.20956 236.4
[M-H]- 629.21306 226.2
[M+NH4]+ 648.25416 231.4
[M+K]+ 669.18350 229.4
[M+H-H2O]+ 613.21760 212.6
[M+HCOO]- 675.21854 233.2
[M+CH3COO]- 689.23419 267.6
[M+Na-2H]- 651.19501 234.0
[M]+ 630.21979 246.1
[M]- 630.22089 246.1
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.