CID 5271815

Schembl6713232

Structural Information

Molecular Formula
C24H37ClN3O11PS2
SMILES
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(N=C(C2=O)C(=O)N)Cl)O)O
InChI
InChI=1S/C24H37ClN3O11PS2/c1-23(2,3)21(33)41-9-7-36-40(35,37-8-10-42-22(34)24(4,5)6)38-12-13-16(29)17(30)20(39-13)28-11-14(25)27-15(18(26)31)19(28)32/h11,13,16-17,20,29-30H,7-10,12H2,1-6H3,(H2,26,31)/t13-,16-,17-,20-/m1/s1
InChIKey
ZNDXWCBMZJBJQK-AEVYOOLXSA-N
Compound name
S-[2-[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-chloro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

673.1296 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.13688 237.0
[M+Na]+ 696.11882 236.0
[M-H]- 672.12232 236.9
[M+NH4]+ 691.16342 240.4
[M+K]+ 712.09276 236.2
[M+H-H2O]+ 656.12686 229.6
[M+HCOO]- 718.12780 248.7
[M+CH3COO]- 732.14345 263.3
[M+Na-2H]- 694.10427 235.0
[M]+ 673.12905 248.6
[M]- 673.13015 248.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe