CID 135450878

Guanylyl-(3'-5')-guanosine

Structural Information

Molecular Formula
C20H25N10O12P
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=C(NC6=O)N)CO)O)O)N=C(NC2=O)N
InChI
InChI=1S/C20H25N10O12P/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-10(33)9(32)6(41-17)2-39-43(37,38)42-12-5(1-31)40-18(11(12)34)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
InChIKey
MNXLMHSUERRXOE-MHARETSRSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

2
Patents

628.1391 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.14638 219.9
[M+Na]+ 651.12832 224.1
[M-H]- 627.13182 208.9
[M+NH4]+ 646.17292 218.9
[M+K]+ 667.10226 226.9
[M+H-H2O]+ 611.13636 206.0
[M+HCOO]- 673.13730 220.6
[M+CH3COO]- 687.15295 224.6
[M+Na-2H]- 649.11377 205.5
[M]+ 628.13855 222.8
[M]- 628.13965 222.8
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