CID 480163

Adenyly-(2'-5')-adenylyl-(2'-5')-2'-azido-2',3'-dideoxy-3'-fluoroadenosine

Structural Information

Molecular Formula
C30H35FN18O14P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)CO)O)O)F)N=[N+]=[N-])N
InChI
InChI=1S/C30H35FN18O14P2/c31-13-11(60-28(14(13)45-46-35)47-7-42-15-22(32)36-4-39-25(15)47)2-57-64(53,54)63-21-19(52)12(61-30(21)49-9-44-17-24(34)38-6-41-27(17)49)3-58-65(55,56)62-20-18(51)10(1-50)59-29(20)48-8-43-16-23(33)37-5-40-26(16)48/h4-14,18-21,28-30,50-52H,1-3H2,(H,53,54)(H,55,56)(H2,32,36,39)(H2,33,37,40)(H2,34,38,41)/t10-,11-,12-,13-,14-,18-,19-,20-,21-,28-,29-,30-/m1/s1
InChIKey
JEBXMGVTAKPXGF-OEZQJFPASA-N
Compound name
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-azido-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.2039 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.21118 245.5
[M+Na]+ 975.19312 252.4
[M-H]- 951.19662 236.5
[M+NH4]+ 970.23772 246.9
[M+K]+ 991.16706 256.8
[M+H-H2O]+ 935.20116 235.2
[M+HCOO]- 997.20210 247.6
[M+CH3COO]- 1011.2178 250.4
[M+Na-2H]- 973.17857 239.1
[M]+ 952.20335 266.5
[M]- 952.20445 266.5
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.