CID 489909

[(2r,3s,4s,5r,6s)-6-[[(5ar,6s,7r,8r,9ar)-6-acetoxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dimethyl-2,4-dioxo-6,7,8,9a-tetrahydro-5ah-pyrano[[?]:[?]][1,4]oxathiino[[?]]pyrimidin-7-yl]oxy]-4,5-diacetoxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C58H70N2O16SSi2
SMILES
CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]2[C@H](O[C@H]3[C@@H]([C@H]2OC(=O)C)SC4=C(O3)N(C(=O)N(C4=O)C)C)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)CO[Si](C7=CC=CC=C7)(C8=CC=CC=C8)C(C)(C)C
InChI
InChI=1S/C58H70N2O16SSi2/c1-35(61)69-45-43(33-67-78(57(5,6)7,39-25-17-13-18-26-39)40-27-19-14-20-28-40)73-54(49(72-38(4)64)47(45)70-36(2)62)75-46-44(34-68-79(58(8,9)10,41-29-21-15-22-30-41)42-31-23-16-24-32-42)74-55-50(48(46)71-37(3)63)77-51-52(65)59(11)56(66)60(12)53(51)76-55/h13-32,43-50,54-55H,33-34H2,1-12H3/t43-,44-,45+,46-,47+,48+,49-,50-,54+,55-/m1/s1
InChIKey
KMIOLVGPGKZRIB-FNEKDFFESA-N
Compound name
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[(1R,10R,11S,12R,13R)-11-acetyloxy-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethyl-5,7-dioxo-2,14-dioxa-9-thia-4,6-diazatricyclo[8.4.0.03,8]tetradec-3(8)-en-12-yl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1138.3984 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1139.4057 308.3
[M+Na]+ 1161.3876 316.9
[M-H]- 1137.3911 311.5
[M+NH4]+ 1156.4322 312.4
[M+K]+ 1177.3616 297.5
[M+H-H2O]+ 1121.3957 294.3
[M+HCOO]- 1183.3966 312.8
[M+CH3COO]- 1197.4123 314.9
[M+Na-2H]- 1159.3731 328.8
[M]+ 1138.3979 339.2
[M]- 1138.3989 339.2
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.