CID 11182021

(2s)-n-[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]propyl]-1-[(2s)-2-amino-3-methyl-butanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C37H66N6O10SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)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/C37H66N6O10SSi2/c1-23(2)28(39)32(46)41-18-14-16-25(41)30(44)40-17-15-19-42-31(45)24(3)20-43(34(42)47)33-29(52-56(12,13)36(7,8)9)37(26(38)22-54(48,49)53-37)27(51-33)21-50-55(10,11)35(4,5)6/h20,22-23,25,27-29,33H,14-19,21,38-39H2,1-13H3,(H,40,44)/t25-,27+,28-,29-,33+,37+/m0/s1
InChIKey
IZVJAYJRFNXPEW-SIKYHELBSA-N
Compound name
(2S)-N-[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]propyl]-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

842.41 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.41728 246.3
[M+Na]+ 865.39922 254.1
[M-H]- 841.40272 248.3
[M+NH4]+ 860.44382 250.2
[M+K]+ 881.37316 247.3
[M+H-H2O]+ 825.40726 232.2
[M+HCOO]- 887.40820 251.4
[M+CH3COO]- 901.42385 303.6
[M+Na-2H]- 863.38467 261.3
[M]+ 842.40945 267.7
[M]- 842.41055 267.7
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.