CID 137552091

Xantalgosil c

Structural Information

Molecular Formula
C16H22N4O12Si
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O[Si](C)(O)OC3[C@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H22N4O12Si/c1-18-12-7(13(25)19(2)16(18)28)20(5-17-12)4-6(21)31-33(3,29)32-15-10(24)8(22)9(23)11(30-15)14(26)27/h5,8-11,15,22-24,29H,4H2,1-3H3,(H,26,27)/t8-,9-,10-,11-,15?,33?/m0/s1
InChIKey
YNZVCAZUANIRGT-OIBQGEQPSA-N
Compound name
(2S,3S,4S,5S)-6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxy-hydroxy-methylsilyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.10034 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.10762 202.2
[M+Na]+ 513.08956 209.2
[M-H]- 489.09306 201.0
[M+NH4]+ 508.13416 202.7
[M+K]+ 529.06350 210.1
[M+H-H2O]+ 473.09760 194.9
[M+HCOO]- 535.09854 207.9
[M+CH3COO]- 549.11419 229.9
[M+Na-2H]- 511.07501 206.5
[M]+ 490.09979 208.7
[M]- 490.10089 208.7
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.