CID 5274649

Beta-alanine, n-[(8r)-8-(3,4-dihydro-3,5-dimethyl-2,4-dioxo-1(2h)-pyrimidinyl)-6,9-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-4-yl]-, methyl ester

Structural Information

Molecular Formula
C28H49N3O10SSi2
SMILES
CC1=CN(C(=O)N(C1=O)C)[C@H]2C(C3(C(O2)O[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)NCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C28H49N3O10SSi2/c1-18-16-31(25(34)30(8)22(18)33)23-21(39-43(10,11)26(2,3)4)28(24(38-23)40-44(12,13)27(5,6)7)19(17-42(35,36)41-28)29-15-14-20(32)37-9/h16-17,21,23-24,29H,14-15H2,1-13H3/t21?,23-,24?,28?/m1/s1
InChIKey
IBRUHZOPKRLTHW-SSMZKBFWSA-N
Compound name
methyl 3-[[(8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-4-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.2677 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.27498 240.0
[M+Na]+ 698.25692 244.6
[M-H]- 674.26042 247.6
[M+NH4]+ 693.30152 244.4
[M+K]+ 714.23086 248.5
[M+H-H2O]+ 658.26496 238.6
[M+HCOO]- 720.26590 244.9
[M+CH3COO]- 734.28155 268.2
[M+Na-2H]- 696.24237 245.9
[M]+ 675.26715 255.6
[M]- 675.26825 255.6
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

No patent data available for this compound.