PubChemLite - 135129-42-9 (C24H25N7O6)

Structural Information

Molecular Formula

SMILES

CN1C2=C(N=C1N(CCOC(=O)C3=CN=CC=C3)CCOC(=O)C4=CN=CC=C4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C24H25N7O6/c1-28-18-19(29(2)24(35)30(3)20(18)32)27-23(28)31(10-12-36-21(33)16-6-4-8-25-14-16)11-13-37-22(34)17-7-5-9-26-15-17/h4-9,14-15H,10-13H2,1-3H3

InChIKey

PFBOWXIONVOHQP-UHFFFAOYSA-N

Compound name

2-[2-(pyridine-3-carbonyloxy)ethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]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]+	508.19393	218.2
[M+Na]+	530.17587	226.8
[M-H]-	506.17937	224.2
[M+NH4]+	525.22047	219.0
[M+K]+	546.14981	222.3
[M+H-H2O]+	490.18391	204.9
[M+HCOO]-	552.18485	234.7
[M+CH3COO]-	566.20050	246.7
[M+Na-2H]-	528.16132	219.0
[M]+	507.18610	228.2
[M]-	507.18720	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.19393

218.2

[M+Na]+

530.17587

226.8

[M-H]-

506.17937

224.2

[M+NH4]+

525.22047

219.0

[M+K]+

546.14981

222.3

[M+H-H2O]+

490.18391

204.9

[M+HCOO]-

552.18485

234.7

[M+CH3COO]-

566.20050

246.7

[M+Na-2H]-

528.16132

219.0

[M]+

507.18610

228.2

[M]-

507.18720

228.2

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

135129-42-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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