CID 11850143

(2s,3r,4s)-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]-3,4-dihydroxy-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C37H66N6O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCNC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@H](C(C)C)N)O)O)[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/C37H66N6O12SSi2/c1-21(2)26(39)32(48)42-18-23(44)28(45)27(42)30(46)40-15-14-16-41-31(47)22(3)17-43(34(41)49)33-29(54-58(12,13)36(7,8)9)37(24(38)20-56(50,51)55-37)25(53-33)19-52-57(10,11)35(4,5)6/h17,20-21,23,25-29,33,44-45H,14-16,18-19,38-39H2,1-13H3,(H,40,46)/t23-,25+,26-,27-,28-,29-,33+,37+/m0/s1
InChIKey
PARQULGCFLJKEV-HJGCIMHVSA-N
Compound name
(2S,3R,4S)-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]-3,4-dihydroxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.3998 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.40708 251.3
[M+Na]+ 897.38902 258.5
[M-H]- 873.39252 253.3
[M+NH4]+ 892.43362 254.9
[M+K]+ 913.36296 252.4
[M+H-H2O]+ 857.39706 237.9
[M+HCOO]- 919.39800 256.1
[M+CH3COO]- 933.41365 259.4
[M+Na-2H]- 895.37447 266.9
[M]+ 874.39925 270.9
[M]- 874.40035 270.9
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.