CID 3990558

Bi 293

Structural Information

Molecular Formula
C16H18N4O7S
SMILES
CC(=O)OCC1C(C(C(O1)N2C=NC3=C2NC=NC3=S)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H18N4O7S/c1-7(21)24-4-10-12(25-8(2)22)13(26-9(3)23)16(27-10)20-6-19-11-14(20)17-5-18-15(11)28/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,28)
InChIKey
MENHRYRSGYYUJA-UHFFFAOYSA-N
Compound name
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.08963 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.096906 191.1
[M+Na]+ 433.078848 200.1
[M-H]- 409.082354 194.8
[M+NH4]+ 428.123453 199.8
[M+K]+ 449.052788 198.8
[M+H-H2O]+ 393.086890 184.7
[M+HCOO]- 455.087831 201.5
[M+CH3COO]- 469.103481 217.4
[M+Na-2H]- 431.064296 186.7
[M]+ 410.08908142 200.3
[M]- 410.09017858 200.3
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.