CID 128225

Beta-methylene tad

Structural Information

Molecular Formula
C20H27N7O13P2S
SMILES
C1=C(N=C(S1)[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/C20H27N7O13P2S/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
CRWWKLKZKYLFQV-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-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

47
Patents

667.0863 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.09358 233.0
[M+Na]+ 690.07552 239.6
[M-H]- 666.07902 229.0
[M+NH4]+ 685.12012 234.4
[M+K]+ 706.04946 243.3
[M+H-H2O]+ 650.08356 219.7
[M+HCOO]- 712.08450 235.9
[M+CH3COO]- 726.10015 239.7
[M+Na-2H]- 688.06097 224.6
[M]+ 667.08575 237.1
[M]- 667.08685 237.1
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