CID 135565589

1036915-08-8

Structural Information

Molecular Formula
C25H35N6O9PS
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(NCC4=CC=CC=C4)OCCSC(=O)C(C)(C)CO)O)O
InChI
InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)/t16-,18-,21-,25-,41?/m1/s1
InChIKey
FGHMGRXAHIXTBM-TWFJNEQDSA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

2094
Patents

626.1924 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.19968 230.3
[M+Na]+ 649.18162 235.7
[M+NH4]+ 644.22622 232.3
[M+K]+ 665.15556 232.8
[M-H]- 625.18512 225.9
[M+Na-2H]- 647.16707 235.3
[M]+ 626.19185 230.4
[M]- 626.19295 230.4
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