51920-70-8 (C26H29N7O6)

Structural Information

Molecular Formula

SMILES

CCN(CCOC(=O)C1=CN=CC=C1)CC(CN2C=NC3=C2C(=O)N(C(=O)N3C)C)OC(=O)C4=CN=CC=C4

InChI

InChI=1S/C26H29N7O6/c1-4-32(11-12-38-24(35)18-7-5-9-27-13-18)15-20(39-25(36)19-8-6-10-28-14-19)16-33-17-29-22-21(33)23(34)31(3)26(37)30(22)2/h5-10,13-14,17,20H,4,11-12,15-16H2,1-3H3

InChIKey

KLOXIFDDFOWPKC-UHFFFAOYSA-N

Compound name

2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl]-ethylamino]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]+	536.225236	224.0
[M+Na]+	558.207178	230.4
[M-H]-	534.210684	229.4
[M+NH4]+	553.251783	223.3
[M+K]+	574.181118	226.3
[M+H-H2O]+	518.215220	210.4
[M+HCOO]-	580.216161	239.0
[M+CH3COO]-	594.231811	251.7
[M+Na-2H]-	556.192626	223.9
[M]+	535.21741142	233.6
[M]-	535.21850858	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.225236

224.0

[M+Na]+

558.207178

230.4

[M-H]-

534.210684

229.4

[M+NH4]+

553.251783

223.3

[M+K]+

574.181118

226.3

[M+H-H2O]+

518.215220

210.4

[M+HCOO]-

580.216161

239.0

[M+CH3COO]-

594.231811

251.7

[M+Na-2H]-

556.192626

223.9

[M]+

535.21741142

233.6

[M]-

535.21850858

233.6

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

51920-70-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe