CID 493509

Methyl 2-[[[(2r,3s,5r)-5-[3-[6-[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]hexyl]-5-methyl-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C50H79N6O17PSSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCN2C(=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@@H]([C@H](O5)COP(=O)(NC(C)C(=O)OC)OC6=CC=CC=C6)O
InChI
InChI=1S/C50H79N6O17PSSi2/c1-32-27-55(40-26-36(57)37(69-40)29-67-74(63,52-34(3)45(60)66-10)71-35-22-18-17-19-23-35)46(61)53(42(32)58)24-20-15-16-21-25-54-43(59)33(2)28-56(47(54)62)44-41(72-77(13,14)49(7,8)9)50(38(51)31-75(64,65)73-50)39(70-44)30-68-76(11,12)48(4,5)6/h17-19,22-23,27-28,31,34,36-37,39-41,44,57H,15-16,20-21,24-26,29-30,51H2,1-14H3,(H,52,63)/t34?,36-,37+,39+,40+,41-,44+,50?,74?/m0/s1
InChIKey
KBXGNVHFXDPHTF-YADHWXNBSA-N
Compound name
methyl 2-[[[(2R,3S,5R)-5-[3-[6-[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]hexyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1154.4498 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1155.4571 282.8
[M+Na]+ 1177.4390 293.1
[M-H]- 1153.4425 287.1
[M+NH4]+ 1172.4836 287.3
[M+K]+ 1193.4130 280.5
[M+H-H2O]+ 1137.4471 271.0
[M+HCOO]- 1199.4480 287.9
[M+CH3COO]- 1213.4637 290.4
[M+Na-2H]- 1175.4245 294.7
[M]+ 1154.4493 300.6
[M]- 1154.4503 300.6
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.