CID 11850139

(2s,4r)-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]-4-benzyloxy-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C44H72N6O11SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCNC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)N)OCC3=CC=CC=C3)[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/C44H72N6O11SSi2/c1-28(2)35(46)39(53)49-24-31(57-25-30-18-15-14-16-19-30)22-32(49)37(51)47-20-17-21-48-38(52)29(3)23-50(41(48)54)40-36(60-64(12,13)43(7,8)9)44(33(45)27-62(55,56)61-44)34(59-40)26-58-63(10,11)42(4,5)6/h14-16,18-19,23,27-28,31-32,34-36,40H,17,20-22,24-26,45-46H2,1-13H3,(H,47,51)/t31-,32+,34-,35+,36+,40-,44-/m1/s1
InChIKey
VVGSTWSFDSHCHR-VTUDFKRPSA-N
Compound name
(2S,4R)-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]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

948.45184 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.45912 265.5
[M+Na]+ 971.44106 274.7
[M-H]- 947.44456 268.9
[M+NH4]+ 966.48566 270.1
[M+K]+ 987.41500 266.2
[M+H-H2O]+ 931.44910 250.3
[M+HCOO]- 993.45004 270.9
[M+CH3COO]- 1007.4657 273.9
[M+Na-2H]- 969.42651 281.4
[M]+ 948.45129 291.1
[M]- 948.45239 291.1
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.