CID 158551

Beta-methylene sad

Structural Information

Molecular Formula
C20H27N7O13P2Se
SMILES
C1=C(N=C([Se]1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)O)C(=O)N
InChI
InChI=1S/C20H27N7O13P2Se/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1
InChIKey
BQVYVGJIUMNETO-HVIRUEHBSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

65
Patents

715.0307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.03798 230.4
[M+Na]+ 738.01992 234.8
[M-H]- 714.02342 225.6
[M+NH4]+ 733.06452 230.7
[M+K]+ 753.99386 239.6
[M+H-H2O]+ 698.02796 215.7
[M+HCOO]- 760.02890 232.3
[M+CH3COO]- 774.04455 236.2
[M+Na-2H]- 736.00537 221.9
[M]+ 715.03015 228.7
[M]- 715.03125 228.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe