CID 11850213

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

Structural Information

Molecular Formula
C36H62N6O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)N)[C@H]3[C@@H]([C@]4([C@H](O3)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O4)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C36H62N6O12SSi2/c1-22-19-42(33(48)41(30(22)46)17-13-15-39-29(45)24-14-12-16-40(24)31(47)23(37)18-27(43)44)32-28(53-57(10,11)35(5,6)7)36(25(38)21-55(49,50)54-36)26(52-32)20-51-56(8,9)34(2,3)4/h19,21,23-24,26,28,32H,12-18,20,37-38H2,1-11H3,(H,39,45)(H,43,44)/t23-,24-,26+,28-,32+,36+/m0/s1
InChIKey
DATZKHAUWGMQOK-JDUWHHRNSA-N
Compound name
(3S)-3-amino-4-[(2S)-2-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.36847 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.37575 245.8
[M+Na]+ 881.35769 252.5
[M-H]- 857.36119 247.5
[M+NH4]+ 876.40229 249.1
[M+K]+ 897.33163 246.6
[M+H-H2O]+ 841.36573 231.7
[M+HCOO]- 903.36667 250.4
[M+CH3COO]- 917.38232 253.9
[M+Na-2H]- 879.34314 260.1
[M]+ 858.36792 264.8
[M]- 858.36902 264.8
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.