CID 135923576

5'-monophosphate-guanylyl-2',5'-adenosine

Structural Information

Molecular Formula
C20H26N10O14P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O)O)O)O)N
InChI
InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(42-18)2-41-46(38,39)44-13-11(32)7(1-40-45(35,36)37)43-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
GMLXOOYDDUZWOK-INFSMZHSSA-N
Compound name
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.11053 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.11781 228.3
[M+Na]+ 715.09975 233.1
[M-H]- 691.10325 218.8
[M+NH4]+ 710.14435 227.4
[M+K]+ 731.07369 234.5
[M+H-H2O]+ 675.10779 214.3
[M+HCOO]- 737.10873 229.0
[M+CH3COO]- 751.12438 232.8
[M+Na-2H]- 713.08520 211.3
[M]+ 692.10998 227.0
[M]- 692.11108 227.0
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.