PubChemLite - Cordycepin, cordycepin, cordycepin (C30H37N15O13P2)

Structural Information

Molecular Formula

SMILES

C1C(OC(C1OP(=O)(O)OCC2CC(C(O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(O)OCC5CC(C(O5)N6C=NC7=C(N=CN=C76)N)O)N8C=NC9=C(N=CN=C98)N)CO

InChI

InChI=1S/C30H37N15O13P2/c31-22-19-25(37-7-34-22)43(10-40-19)28-16(47)1-14(55-28)5-52-59(48,49)58-18-3-15(56-30(18)45-12-42-21-24(33)36-9-39-27(21)45)6-53-60(50,51)57-17-2-13(4-46)54-29(17)44-11-41-20-23(32)35-8-38-26(20)44/h7-18,28-30,46-47H,1-6H2,(H,48,49)(H,50,51)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)

InChIKey

CKZWLFLXOQDVEX-UHFFFAOYSA-N

Compound name

[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-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

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]+	878.22432	227.7
[M+Na]+	900.20626	234.9
[M-H]-	876.20976	216.7
[M+NH4]+	895.25086	227.6
[M+K]+	916.18020	237.5
[M+H-H2O]+	860.21430	215.2
[M+HCOO]-	922.21524	228.9
[M+CH3COO]-	936.23089	232.3
[M+Na-2H]-	898.19171	206.3
[M]+	877.21649	234.9
[M]-	877.21759	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

878.22432

227.7

[M+Na]+

900.20626

234.9

[M-H]-

876.20976

216.7

[M+NH4]+

895.25086

227.6

[M+K]+

916.18020

237.5

[M+H-H2O]+

860.21430

215.2

[M+HCOO]-

922.21524

228.9

[M+CH3COO]-

936.23089

232.3

[M+Na-2H]-

898.19171

206.3

[M]+

877.21649

234.9

[M]-

877.21759

234.9

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

Cordycepin, cordycepin, cordycepin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe