CID 6476974

[1-[2',5'-bis-o-(tert-butyldimethylsilyl)-.beta.-d-ribofuranosyl]-3-n-(methyl)thymine]-3'-spiro-5""-(4""-amino-3""-(e)-(1-hydroxy-2-propenyleno)-1"",2""-oxathiole-2"",2""-dioxide)

Structural Information

Molecular Formula
C28H49N3O9SSi2
SMILES
CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H](C3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=C(S(=O)(=O)O3)/C=C/CO)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C28H49N3O9SSi2/c1-18-16-31(25(34)30(8)23(18)33)24-22(39-43(11,12)27(5,6)7)28(20(38-24)17-37-42(9,10)26(2,3)4)21(29)19(14-13-15-32)41(35,36)40-28/h13-14,16,20,22,24,32H,15,17,29H2,1-12H3/b14-13+/t20-,22+,24-,28?/m1/s1
InChIKey
WJCQPIOXHZCUQC-CIJCREPCSA-N
Compound name
1-[(6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-hydroxyprop-1-enyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.2728 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.28008 240.9
[M+Na]+ 682.26202 246.4
[M-H]- 658.26552 246.9
[M+NH4]+ 677.30662 245.4
[M+K]+ 698.23596 247.8
[M+H-H2O]+ 642.27006 239.6
[M+HCOO]- 704.27100 244.3
[M+CH3COO]- 718.28665 264.6
[M+Na-2H]- 680.24747 244.8
[M]+ 659.27225 253.3
[M]- 659.27335 253.3
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.