CID 480166

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

Structural Information

Molecular Formula
C30H37FN16O14P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)CO)O)O)F)N)N
InChI
InChI=1S/C30H37FN16O14P2/c31-13-11(58-28(14(13)32)45-7-42-15-22(33)36-4-39-25(15)45)2-55-62(51,52)61-21-19(50)12(59-30(21)47-9-44-17-24(35)38-6-41-27(17)47)3-56-63(53,54)60-20-18(49)10(1-48)57-29(20)46-8-43-16-23(34)37-5-40-26(16)46/h4-14,18-21,28-30,48-50H,1-3,32H2,(H,51,52)(H,53,54)(H2,33,36,39)(H2,34,37,40)(H2,35,38,41)
InChIKey
LTJLMEIGFPXECU-UHFFFAOYSA-N
Compound name
[4-[[4-amino-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [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

926.21344 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.22072 245.1
[M+Na]+ 949.20266 252.1
[M-H]- 925.20616 234.3
[M+NH4]+ 944.24726 245.0
[M+K]+ 965.17660 255.3
[M+H-H2O]+ 909.21070 233.1
[M+HCOO]- 971.21164 245.9
[M+CH3COO]- 985.22729 248.8
[M+Na-2H]- 947.18811 226.5
[M]+ 926.21289 252.9
[M]- 926.21399 252.9
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.