CID 6483029

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

Structural Information

Molecular Formula
C31H54N4O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCN(CC(=O)O)CC(=O)O)[C@H]2[C@@H](C3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C31H54N4O12SSi2/c1-20-15-35(28(41)34(26(20)40)14-12-13-33(16-23(36)37)17-24(38)39)27-25(46-50(10,11)30(5,6)7)31(21(32)19-48(42,43)47-31)22(45-27)18-44-49(8,9)29(2,3)4/h15,19,22,25,27H,12-14,16-18,32H2,1-11H3,(H,36,37)(H,38,39)/t22-,25+,27-,31?/m1/s1
InChIKey
WLCBZHKPTZCPQZ-GLFVEFCPSA-N
Compound name
2-[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-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

762.29974 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.30702 227.5
[M+Na]+ 785.28896 234.9
[M-H]- 761.29246 229.0
[M+NH4]+ 780.33356 230.9
[M+K]+ 801.26290 225.1
[M+H-H2O]+ 745.29700 215.2
[M+HCOO]- 807.29794 232.8
[M+CH3COO]- 821.31359 285.7
[M+Na-2H]- 783.27441 244.4
[M]+ 762.29919 244.3
[M]- 762.30029 244.3
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.