CID 453841

5'phco-2'silyl-spirot

Structural Information

Molecular Formula
C25H33N3O9SSi
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)COC(=O)C4=CC=CC=C4)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C25H33N3O9SSi/c1-15-12-28(23(31)27-20(15)29)21-19(36-39(5,6)24(2,3)4)25(17(26)14-38(32,33)37-25)18(35-21)13-34-22(30)16-10-8-7-9-11-16/h7-12,14,18-19,21H,13,26H2,1-6H3,(H,27,29,31)/t18-,19+,21-,25?/m1/s1
InChIKey
YWKAPGQUAVZRFC-XNPIEGOSSA-N
Compound name
[(6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-6-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

579.17065 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.17793 226.3
[M+Na]+ 602.15987 233.4
[M-H]- 578.16337 236.3
[M+NH4]+ 597.20447 232.3
[M+K]+ 618.13381 234.0
[M+H-H2O]+ 562.16791 222.0
[M+HCOO]- 624.16885 234.6
[M+CH3COO]- 638.18450 247.9
[M+Na-2H]- 600.14532 228.0
[M]+ 579.17010 235.1
[M]- 579.17120 235.1
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.