CID 501024

A-a-ether a

Structural Information

Molecular Formula
C28H35N15O14P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)COCCOP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@@H]([C@H](O[C@H]6N7C=NC8=C(N=CN=C87)N)CO)O)O)N
InChI
InChI=1S/C28H35N15O14P2/c29-21-14-24(35-5-32-21)41(8-38-14)11-51-1-2-52-58(47,48)56-20-18(46)13(55-28(20)43-10-40-16-23(31)34-7-37-26(16)43)4-53-59(49,50)57-19-17(45)12(3-44)54-27(19)42-9-39-15-22(30)33-6-36-25(15)42/h5-10,12-13,17-20,27-28,44-46H,1-4,11H2,(H,47,48)(H,49,50)(H2,29,32,35)(H2,30,33,36)(H2,31,34,37)/t12-,13-,17-,18-,19-,20-,27-,28-/m1/s1
InChIKey
HDEIVXIXHYLYMI-YEASDWDASA-N
Compound name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

867.1963 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.20358 241.4
[M+Na]+ 890.18552 248.1
[M-H]- 866.18902 228.6
[M+NH4]+ 885.23012 240.2
[M+K]+ 906.15946 246.6
[M+H-H2O]+ 850.19356 226.8
[M+HCOO]- 912.19450 241.3
[M+CH3COO]- 926.21015 244.5
[M+Na-2H]- 888.17097 218.3
[M]+ 867.19575 246.5
[M]- 867.19685 246.5
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.