CID 3011783

Ch2-tad

Structural Information

Molecular Formula
C19H28N8O13P2S
SMILES
C1=C(NN(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)O)C(=O)N
InChI
InChI=1S/C19H28N8O13P2S/c20-15-10-17(23-4-22-15)26(5-24-10)18-13(30)11(28)8(39-18)1-37-41(33,34)6-42(35,36)38-2-9-12(29)14(31)19(40-9)27-25-7(3-43-27)16(21)32/h3-5,8-9,11-14,18-19,25,28-31H,1-2,6H2,(H2,21,32)(H,33,34)(H,35,36)(H2,20,22,23)/t8?,9-,11?,12-,13?,14-,18?,19-/m1/s1
InChIKey
RRIJUPXIGTWHDH-YUVUPUOLSA-N
Compound name
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-3H-thiadiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.09717 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.10445 232.1
[M+Na]+ 693.08639 237.6
[M-H]- 669.08989 225.7
[M+NH4]+ 688.13099 232.5
[M+K]+ 709.06033 241.3
[M+H-H2O]+ 653.09443 218.4
[M+HCOO]- 715.09537 234.0
[M+CH3COO]- 729.11102 237.7
[M+Na-2H]- 691.07184 221.0
[M]+ 670.09662 233.4
[M]- 670.09772 233.4
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.