CID 452853

Adenosine,cordycepin,cordycepin

Structural Information

Molecular Formula
C30H37N15O14P2
SMILES
C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4CC(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)CO)O
InChI
InChI=1S/C30H37N15O14P2/c31-22-17-25(37-6-34-22)43(9-40-17)28-14(47)1-12(55-28)4-53-60(49,50)58-15-2-13(56-29(15)44-10-41-18-23(32)35-7-38-26(18)44)5-54-61(51,52)59-21-20(48)16(3-46)57-30(21)45-11-42-19-24(33)36-8-39-27(19)45/h6-16,20-21,28-30,46-48H,1-5H2,(H,49,50)(H,51,52)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)
InChIKey
LAJAHHQIECMAGX-UHFFFAOYSA-N
Compound name
[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

893.212 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.21928 232.0
[M+Na]+ 916.20122 239.1
[M-H]- 892.20472 221.1
[M+NH4]+ 911.24582 231.8
[M+K]+ 932.17516 241.8
[M+H-H2O]+ 876.20926 219.8
[M+HCOO]- 938.21020 233.1
[M+CH3COO]- 952.22585 236.3
[M+Na-2H]- 914.18667 210.9
[M]+ 893.21145 238.7
[M]- 893.21255 238.7
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.