PubChemLite - Brn 1201078 (C25H27N7O6)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCOC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4

InChI

InChI=1S/C25H27N7O6/c1-29(10-11-37-23(34)17-6-4-8-26-12-17)14-19(38-24(35)18-7-5-9-27-13-18)15-32-16-28-21-20(32)22(33)31(3)25(36)30(21)2/h4-9,12-13,16,19H,10-11,14-15H2,1-3H3

InChIKey

YFKHCTUGRLKLOC-UHFFFAOYSA-N

Compound name

2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-methylamino]ethyl pyridine-3-carboxylate

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]+	522.20958	219.9
[M+Na]+	544.19152	226.8
[M-H]-	520.19502	225.5
[M+NH4]+	539.23612	219.8
[M+K]+	560.16546	222.9
[M+H-H2O]+	504.19956	206.5
[M+HCOO]-	566.20050	235.3
[M+CH3COO]-	580.21615	249.0
[M+Na-2H]-	542.17697	220.3
[M]+	521.20175	229.3
[M]-	521.20285	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.20958

219.9

[M+Na]+

544.19152

226.8

[M-H]-

520.19502

225.5

[M+NH4]+

539.23612

219.8

[M+K]+

560.16546

222.9

[M+H-H2O]+

504.19956

206.5

[M+HCOO]-

566.20050

235.3

[M+CH3COO]-

580.21615

249.0

[M+Na-2H]-

542.17697

220.3

[M]+

521.20175

229.3

[M]-

521.20285

229.3

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

Brn 1201078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe