CID 135508728

2'-deoxyguanylyl-(3'-5')-2'-deoxyguanosine

Structural Information

Molecular Formula
C20H25N10O10P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC6=C5N=C(NC6=O)N)O
InChI
InChI=1S/C20H25N10O10P/c21-19-25-15-13(17(33)27-19)23-5-29(15)11-1-7(32)10(39-11)4-37-41(35,36)40-8-2-12(38-9(8)3-31)30-6-24-14-16(30)26-20(22)28-18(14)34/h5-12,31-32H,1-4H2,(H,35,36)(H3,21,25,27,33)(H3,22,26,28,34)/t7-,8-,9+,10+,11+,12+/m0/s1
InChIKey
KGXGIPRRDQWVET-WGWHJZDNSA-N
Compound name
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

596.1493 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.15658 212.8
[M+Na]+ 619.13852 217.4
[M-H]- 595.14202 201.7
[M+NH4]+ 614.18312 211.9
[M+K]+ 635.11246 219.7
[M+H-H2O]+ 579.14656 198.1
[M+HCOO]- 641.14750 213.8
[M+CH3COO]- 655.16315 218.0
[M+Na-2H]- 617.12397 198.0
[M]+ 596.14875 216.7
[M]- 596.14985 216.7
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

patents stripe