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]+ 974.185576 242.9
[M+Na]+ 996.167518 250.5
[M-H]- 972.171024 233.5
[M+NH4]+ 991.212123 242.8
[M+K]+ 1012.141458 251.8
[M+H-H2O]+ 956.175560 231.1
[M+HCOO]- 1018.176501 243.9
[M+CH3COO]- 1032.192151 246.9
[M+Na-2H]- 994.152966 221.0
[M]+ 973.17775142 245.2
[M]- 973.17884858 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.