PubChemLite - Cordycepin, cordycepin, adenosine (C30H37N15O14P2)

Structural Information

Molecular Formula

SMILES

C1C(OC(C1OP(=O)(O)OCC2CC(C(O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(O)OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)O)N8C=NC9=C(N=CN=C98)N)CO

InChI

InChI=1S/C30H37N15O14P2/c31-22-17-25(37-6-34-22)43(9-40-17)28-14(1-12(3-46)55-28)58-60(49,50)53-4-13-2-15(29(56-13)44-10-41-18-23(32)35-7-38-26(18)44)59-61(51,52)54-5-16-20(47)21(48)30(57-16)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

ZIJPWUJKAKFFEK-UHFFFAOYSA-N

Compound name

[5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Cordycepin, cordycepin, adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe