CID 44181731

Gs-9191

Structural Information

Molecular Formula
C37H51N8O6P
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(COCCN2C=NC3=C(N=C(N=C32)N)NC4CC4)N[C@@H](CC5=CC=CC=C5)C(=O)OCC(C)C
InChI
InChI=1S/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42)/t30-,31-/m0/s1
InChIKey
YTMOQFAFGKLYIW-CONSDPRKSA-N
Compound name
2-methylpropyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

734.36694 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.37422 257.6
[M+Na]+ 757.35616 253.4
[M-H]- 733.35966 263.1
[M+NH4]+ 752.40076 245.7
[M+K]+ 773.33010 250.3
[M+H-H2O]+ 717.36420 244.9
[M+HCOO]- 779.36514 274.8
[M+CH3COO]- 793.38079 292.6
[M+Na-2H]- 755.34161 256.3
[M]+ 734.36639 264.4
[M]- 734.36749 264.4
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

patents stripe