CID 135508743

Rarg(2'-5'-formacetal)

Structural Information

Molecular Formula
C21H26N10O9
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OCOC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)N
InChI
InChI=1S/C21H26N10O9/c22-15-9-16(25-3-24-15)30(4-26-9)20-14(12(34)7(1-32)39-20)38-6-37-2-8-11(33)13(35)19(40-8)31-5-27-10-17(31)28-21(23)29-18(10)36/h3-5,7-8,11-14,19-20,32-35H,1-2,6H2,(H2,22,24,25)(H3,23,28,29,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey
HYSOBXJDNUFRGL-XPWFQUROSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.1884 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.19568 212.0
[M+Na]+ 585.17762 216.1
[M-H]- 561.18112 199.6
[M+NH4]+ 580.22222 211.0
[M+K]+ 601.15156 219.6
[M+H-H2O]+ 545.18566 197.9
[M+HCOO]- 607.18660 212.9
[M+CH3COO]- 621.20225 217.1
[M+Na-2H]- 583.16307 200.8
[M]+ 562.18785 219.4
[M]- 562.18895 219.4
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.