CID 5274634

2-[[(2r)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-8,8-dioxo-3,9-dioxa-8$l^{6}-thiaspiro[4.4]non-6-en-6-yl]amino]-2-oxo-acetic acid

Structural Information

Molecular Formula
C25H41N3O11SSi2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C(C3(C(O2)O[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)NC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C25H41N3O11SSi2/c1-14-12-28(22(33)27-17(14)29)19-16(37-41(8,9)23(2,3)4)25(21(36-19)38-42(10,11)24(5,6)7)15(13-40(34,35)39-25)26-18(30)20(31)32/h12-13,16,19,21H,1-11H3,(H,26,30)(H,31,32)(H,27,29,33)/t16?,19-,21?,25?/m1/s1
InChIKey
ZEBVVJUVSLACFT-IPFNXNSHSA-N
Compound name
2-[[(8R)-6,9-bis[[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-4-yl]amino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.2 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.20728 229.9
[M+Na]+ 670.18922 233.5
[M-H]- 646.19272 235.1
[M+NH4]+ 665.23382 233.6
[M+K]+ 686.16316 237.6
[M+H-H2O]+ 630.19726 229.6
[M+HCOO]- 692.19820 232.2
[M+CH3COO]- 706.21385 257.2
[M+Na-2H]- 668.17467 218.9
[M]+ 647.19945 218.7
[M]- 647.20055 218.7
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.