PubChemLite - [[5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(4-decanoylphenyl)methoxy-hydroxy-phosphoryl] hydrogen phosphate (C27H40N5O13P3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)C1=CC=C(C=C1)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=NC4=C(N=CN=C43)N)O

InChI

InChI=1S/C27H40N5O13P3/c1-2-3-4-5-6-7-8-9-21(33)20-12-10-19(11-13-20)15-41-46(35,36)44-48(39,40)45-47(37,38)42-16-23-22(34)14-24(43-23)32-18-31-25-26(28)29-17-30-27(25)32/h10-13,17-18,22-24,34H,2-9,14-16H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H2,28,29,30)

InChIKey

FWPFSWCMIHQFHN-UHFFFAOYSA-N

Compound name

[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-decanoylphenyl)methoxy-hydroxyphosphoryl] 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]+	736.19081	244.1
[M+Na]+	758.17275	250.9
[M-H]-	734.17625	241.2
[M+NH4]+	753.21735	244.7
[M+K]+	774.14669	243.0
[M+H-H2O]+	718.18079	227.0
[M+HCOO]-	780.18173	246.5
[M+CH3COO]-	794.19738	275.3
[M+Na-2H]-	756.15820	239.0
[M]+	735.18298	242.3
[M]-	735.18408	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.19081

244.1

[M+Na]+

758.17275

250.9

[M-H]-

734.17625

241.2

[M+NH4]+

753.21735

244.7

[M+K]+

774.14669

243.0

[M+H-H2O]+

718.18079

227.0

[M+HCOO]-

780.18173

246.5

[M+CH3COO]-

794.19738

275.3

[M+Na-2H]-

756.15820

239.0

[M]+

735.18298

242.3

[M]-

735.18408

242.3

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

[[5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(4-decanoylphenyl)methoxy-hydroxy-phosphoryl] hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe