CID 11850008

(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-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C41H66N6O11SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N)[C@H]4[C@@H]([C@]5([C@H](O4)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O5)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C41H66N6O11SSi2/c1-26-23-47(37-33(57-61(10,11)40(5,6)7)41(31(43)25-59(53,54)58-41)32(56-37)24-55-60(8,9)39(2,3)4)38(52)46(35(26)50)21-13-19-44-34(49)30-14-12-20-45(30)36(51)29(42)22-27-15-17-28(48)18-16-27/h15-18,23,25,29-30,32-33,37,48H,12-14,19-22,24,42-43H2,1-11H3,(H,44,49)/t29-,30-,32+,33-,37+,41+/m0/s1
InChIKey
OVMBYIMIPNCVCL-ATPYQQNKSA-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-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

906.4049 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.41218 260.5
[M+Na]+ 929.39412 269.5
[M-H]- 905.39762 262.8
[M+NH4]+ 924.43872 264.7
[M+K]+ 945.36806 262.3
[M+H-H2O]+ 889.40216 245.4
[M+HCOO]- 951.40310 265.7
[M+CH3COO]- 965.41875 268.8
[M+Na-2H]- 927.37957 274.7
[M]+ 906.40435 283.5
[M]- 906.40545 283.5
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.