PubChemLite - 102029-93-6 (C22H30N6O14P2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CN(C=CC1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O

InChI

InChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)

InChIKey

CIWXCGUGRDQCHH-UHFFFAOYSA-N

Compound name

[[5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-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]+	665.13678	228.3
[M+Na]+	687.11872	232.4
[M-H]-	663.12222	222.9
[M+NH4]+	682.16332	228.2
[M+K]+	703.09266	232.2
[M+H-H2O]+	647.12676	214.0
[M+HCOO]-	709.12770	230.0
[M+CH3COO]-	723.14335	234.0
[M+Na-2H]-	685.10417	221.5
[M]+	664.12895	226.2
[M]-	664.13005	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.13678

228.3

[M+Na]+

687.11872

232.4

[M-H]-

663.12222

222.9

[M+NH4]+

682.16332

228.2

[M+K]+

703.09266

232.2

[M+H-H2O]+

647.12676

214.0

[M+HCOO]-

709.12770

230.0

[M+CH3COO]-

723.14335

234.0

[M+Na-2H]-

685.10417

221.5

[M]+

664.12895

226.2

[M]-

664.13005

226.2

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

102029-93-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe