CID 448286

2'-deoxycytidine-2'-deoxyadenosine-3',5'-monophosphate

Structural Information

Molecular Formula
C19H25N8O9P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=NC5=O)N)O
InChI
InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11+,12+,14+,15+/m0/s1
InChIKey
LYWWDKIADIGKTH-IDMWBNCISA-N
Compound name
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

540.1482 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.15548 212.2
[M+Na]+ 563.13742 216.5
[M-H]- 539.14092 202.8
[M+NH4]+ 558.18202 211.6
[M+K]+ 579.11136 217.1
[M+H-H2O]+ 523.14546 197.0
[M+HCOO]- 585.14640 213.7
[M+CH3COO]- 599.16205 218.0
[M+Na-2H]- 561.12287 205.5
[M]+ 540.14765 215.7
[M]- 540.14875 215.7
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