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]+ 958.190676 238.5
[M+Na]+ 980.172618 246.2
[M-H]- 956.176124 228.9
[M+NH4]+ 975.217223 238.4
[M+K]+ 996.146558 247.4
[M+H-H2O]+ 940.180660 226.3
[M+HCOO]- 1002.181601 239.6
[M+CH3COO]- 1016.197251 242.7
[M+Na-2H]- 978.158066 216.1
[M]+ 957.18285142 241.4
[M]- 957.18394858 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.