CID 168266333

146126-21-8

Structural Information

Molecular Formula
C20H23N9O13P2
SMILES
C1C2C(C(C(O2)N3C=NC4=C3N=CNC4=O)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O
InChI
InChI=1S/C20H23N9O13P2/c21-15-9-16(23-3-22-15)28(5-26-9)19-11(30)13-7(39-19)1-37-44(35,36)42-14-8(2-38-43(33,34)41-13)40-20(12(14)31)29-6-27-10-17(29)24-4-25-18(10)32/h3-8,11-14,19-20,30-31H,1-2H2,(H,33,34)(H,35,36)(H2,21,22,23)(H,24,25,32)
InChIKey
SBNULQXUGGEMOY-UHFFFAOYSA-N
Compound name
9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

659.08905 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.09633 194.5
[M+Na]+ 682.07827 197.7
[M-H]- 658.08177 185.2
[M+NH4]+ 677.12287 193.5
[M+K]+ 698.05221 197.4
[M+H-H2O]+ 642.08631 185.3
[M+HCOO]- 704.08725 196.0
[M+CH3COO]- 718.10290 200.5
[M+Na-2H]- 680.06372 182.6
[M]+ 659.08850 194.4
[M]- 659.08960 194.4
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.