CID 493513

3-[4-[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]but-2-ynyl]-1-[(2r,4s,5s)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C38H58N8O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CC#CCN2C(=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)CO)N=[N+]=[N-]
InChI
InChI=1S/C38H58N8O12SSi2/c1-23-18-45(29-17-25(41-42-40)26(20-47)55-29)34(50)43(31(23)48)15-13-14-16-44-32(49)24(2)19-46(35(44)51)33-30(57-61(11,12)37(6,7)8)38(27(39)22-59(52,53)58-38)28(56-33)21-54-60(9,10)36(3,4)5/h18-19,22,25-26,28-30,33,47H,15-17,20-21,39H2,1-12H3/t25-,26+,28+,29+,30-,33+,38?/m0/s1
InChIKey
PUZDXYNFPNBNRF-AVXHXCEASA-N
Compound name
3-[4-[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]but-2-ynyl]-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

906.3433 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.35058 266.1
[M+Na]+ 929.33252 273.2
[M-H]- 905.33602 260.9
[M+NH4]+ 924.37712 268.4
[M+K]+ 945.30646 265.8
[M+H-H2O]+ 889.34056 256.1
[M+HCOO]- 951.34150 269.4
[M+CH3COO]- 965.35715 301.9
[M+Na-2H]- 927.31797 282.1
[M]+ 906.34275 290.6
[M]- 906.34385 290.6
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.