PubChemLite - Nsc668826 (C22H30BrN5O8)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OCC1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2Br)OC(=O)C(C)C)OC(=O)C(C)C

InChI

InChI=1S/C22H30BrN5O8/c1-8(2)18(30)33-7-11-13(35-19(31)9(3)4)14(36-20(32)10(5)6)17(34-11)28-15-12(25-21(28)23)16(29)27-22(24)26-15/h8-11,13-14,17H,7H2,1-6H3,(H3,24,26,27,29)

InChIKey

XMFJWBHLCKHRAR-UHFFFAOYSA-N

Compound name

[5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

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]+	572.13508	217.4
[M+Na]+	594.11702	224.6
[M-H]-	570.12052	222.9
[M+NH4]+	589.16162	222.4
[M+K]+	610.09096	217.5
[M+H-H2O]+	554.12506	215.5
[M+HCOO]-	616.12600	226.1
[M+CH3COO]-	630.14165	249.5
[M+Na-2H]-	592.10247	210.1
[M]+	571.12725	242.1
[M]-	571.12835	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.13508

217.4

[M+Na]+

594.11702

224.6

[M-H]-

570.12052

222.9

[M+NH4]+

589.16162

222.4

[M+K]+

610.09096

217.5

[M+H-H2O]+

554.12506

215.5

[M+HCOO]-

616.12600

226.1

[M+CH3COO]-

630.14165

249.5

[M+Na-2H]-

592.10247

210.1

[M]+

571.12725

242.1

[M]-

571.12835

242.1

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

Nsc668826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe