CID 493504

Methyl 2-[[[(2s,5r)-5-[3-[3-[3-[(1r,3r,4r)-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]-5-methyl-2,4-dioxo-pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C47H71N6O16PSSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCN2C(=O)C(=CN(C2=O)[C@H]3[C@@H](C4([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)C)[C@H]5C=C[C@H](O5)COP(=O)(NC(C)C(=O)OC)OC6=CC=CC=C6
InChI
InChI=1S/C47H71N6O16PSSi2/c1-30-25-52(37-22-21-34(65-37)27-63-70(59,49-32(3)42(56)62-10)67-33-19-16-15-17-20-33)43(57)50(39(30)54)23-18-24-51-40(55)31(2)26-53(44(51)58)41-38(68-73(13,14)46(7,8)9)47(35(48)29-71(60,61)69-47)36(66-41)28-64-72(11,12)45(4,5)6/h15-17,19-22,25-26,29,32,34,36-38,41H,18,23-24,27-28,48H2,1-14H3,(H,49,59)/t32?,34-,36+,37+,38-,41+,47?,70?/m0/s1
InChIKey
JRSDNRWUHQQPFE-UDURKGOLSA-N
Compound name
methyl 2-[[[(2S,5R)-5-[3-[3-[3-[(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]-5-methyl-2,4-dioxopyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1094.3923 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.3996 270.5
[M+Na]+ 1117.3815 281.5
[M-H]- 1093.3850 275.0
[M+NH4]+ 1112.4261 275.4
[M+K]+ 1133.3555 268.5
[M+H-H2O]+ 1077.3896 258.6
[M+HCOO]- 1139.3905 276.2
[M+CH3COO]- 1153.4062 279.1
[M+Na-2H]- 1115.3670 281.5
[M]+ 1094.3918 290.4
[M]- 1094.3928 290.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.