CID 464163

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

Structural Information

Molecular Formula
C30H38N15O18P3
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)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)COP(=O)(O)O)O)O
InChI
InChI=1S/C30H38N15O18P3/c31-22-15-25(37-5-34-22)43(8-40-15)28-12(46)1-11(59-28)2-57-65(52,53)62-21-19(48)14(61-30(21)45-10-42-17-24(33)36-7-39-27(17)45)4-58-66(54,55)63-20-18(47)13(3-56-64(49,50)51)60-29(20)44-9-41-16-23(32)35-6-38-26(16)44/h5-14,18-21,28-30,46-48H,1-4H2,(H,52,53)(H,54,55)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,49,50,51)/t11-,12+,13+,14+,18+,19+,20+,21+,28+,29+,30+/m0/s1
InChIKey
MVBMRHKTUORNPK-OZRHFLKWSA-N
Compound name
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

989.1732 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.18048 247.4
[M+Na]+ 1012.1624 254.8
[M-H]- 988.16592 238.3
[M+NH4]+ 1007.2070 247.3
[M+K]+ 1028.1364 256.3
[M+H-H2O]+ 972.17046 235.9
[M+HCOO]- 1034.1714 248.2
[M+CH3COO]- 1048.1871 251.1
[M+Na-2H]- 1010.1479 226.0
[M]+ 989.17265 249.2
[M]- 989.17375 249.2
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.