PubChemLite - 70919-94-7 (C25H29N6O6)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC[N+]3=CC=CC(=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C25H28N6O6/c1-28-22-20(24(33)29(2)25(28)34)31(15-26-22)11-7-10-30-9-6-8-17(14-30)27-23(32)16-12-18(35-3)21(37-5)19(13-16)36-4/h6,8-9,12-15H,7,10-11H2,1-5H3/p+1

InChIKey

KVTULMGQUFMREB-UHFFFAOYSA-O

Compound name

N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]pyridin-1-ium-3-yl]-3,4,5-trimethoxybenzamide

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]+	510.22212	227.1
[M+Na]+	532.20406	237.0
[M-H]-	508.20756	233.8
[M+NH4]+	527.24866	229.1
[M+K]+	548.17800	226.1
[M+H-H2O]+	492.21210	216.7
[M+HCOO]-	554.21304	244.2
[M+CH3COO]-	568.22869	240.9
[M+Na-2H]-	530.18951	229.3
[M]+	509.21429	236.8
[M]-	509.21539	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.22212

227.1

[M+Na]+

532.20406

237.0

[M-H]-

508.20756

233.8

[M+NH4]+

527.24866

229.1

[M+K]+

548.17800

226.1

[M+H-H2O]+

492.21210

216.7

[M+HCOO]-

554.21304

244.2

[M+CH3COO]-

568.22869

240.9

[M+Na-2H]-

530.18951

229.3

[M]+

509.21429

236.8

[M]-

509.21539

236.8

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

70919-94-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe