CID 464157

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

Structural Information

Molecular Formula
C30H38N15O17P3
SMILES
C1[C@H](O[C@H]([C@@H]1OP(=O)(O)OC[C@@H]2C[C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O
InChI
InChI=1S/C30H38N15O17P3/c31-22-17-25(37-6-34-22)43(9-40-17)28-14(1-12(58-28)3-55-63(48,49)50)61-64(51,52)56-4-13-2-15(29(59-13)44-10-41-18-23(32)35-7-38-26(18)44)62-65(53,54)57-5-16-20(46)21(47)30(60-16)45-11-42-19-24(33)36-8-39-27(19)45/h6-16,20-21,28-30,46-47H,1-5H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,48,49,50)/t12-,13-,14+,15+,16+,20+,21+,28+,29+,30+/m0/s1
InChIKey
RVCXNALCMCMIIM-KVNYLIHKSA-N
Compound name
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-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

973.1783 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.18558 242.9
[M+Na]+ 996.16752 250.5
[M-H]- 972.17102 233.5
[M+NH4]+ 991.21212 242.8
[M+K]+ 1012.1415 251.8
[M+H-H2O]+ 956.17556 231.1
[M+HCOO]- 1018.1765 243.9
[M+CH3COO]- 1032.1922 246.9
[M+Na-2H]- 994.15297 221.0
[M]+ 973.17775 245.2
[M]- 973.17885 245.2
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.