CID 464155

5'p-2',5',-co-co-co (co = cordycepin)

Structural Information

Molecular Formula
C30H38N15O16P3
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@@H]4C[C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7C[C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O
InChI
InChI=1S/C30H38N15O16P3/c31-22-19-25(37-7-34-22)43(10-40-19)28-16(46)1-13(57-28)5-55-63(50,51)61-18-3-15(59-30(18)45-12-42-21-24(33)36-9-39-27(21)45)6-56-64(52,53)60-17-2-14(4-54-62(47,48)49)58-29(17)44-11-41-20-23(32)35-8-38-26(20)44/h7-18,28-30,46H,1-6H2,(H,50,51)(H,52,53)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,47,48,49)/t13-,14-,15-,16+,17+,18+,28+,29+,30+/m0/s1
InChIKey
ILEUYKCMENGHJU-UEYNOOIGSA-N
Compound name
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

957.1834 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.19068 238.5
[M+Na]+ 980.17262 246.2
[M-H]- 956.17612 228.9
[M+NH4]+ 975.21722 238.4
[M+K]+ 996.14656 247.4
[M+H-H2O]+ 940.18066 226.3
[M+HCOO]- 1002.1816 239.6
[M+CH3COO]- 1016.1973 242.7
[M+Na-2H]- 978.15807 216.1
[M]+ 957.18285 241.4
[M]- 957.18395 241.4
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.