PubChemLite - Schembl19117185 (C25H30N6O4)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C(=N1)COC2=NC=CC(=C2C#N)C3=CC4=C(C=C3)OCCO4)CCO)CNCCNC

InChI

InChI=1S/C25H30N6O4/c1-17-21(15-28-8-7-27-2)31(9-10-32)24(30-17)16-35-25-20(14-26)19(5-6-29-25)18-3-4-22-23(13-18)34-12-11-33-22/h3-6,13,27-28,32H,7-12,15-16H2,1-2H3

InChIKey

WQHRKWCRQIAXRG-UHFFFAOYSA-N

Compound name

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(2-hydroxyethyl)-4-methyl-5-[[2-(methylamino)ethylamino]methyl]imidazol-2-yl]methoxy]pyridine-3-carbonitrile

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]+	479.24013	211.8
[M+Na]+	501.22207	218.4
[M-H]-	477.22557	214.6
[M+NH4]+	496.26667	212.9
[M+K]+	517.19601	212.7
[M+H-H2O]+	461.23011	192.8
[M+HCOO]-	523.23105	222.7
[M+CH3COO]-	537.24670	216.3
[M+Na-2H]-	499.20752	211.7
[M]+	478.23230	209.6
[M]-	478.23340	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.24013

211.8

[M+Na]+

501.22207

218.4

[M-H]-

477.22557

214.6

[M+NH4]+

496.26667

212.9

[M+K]+

517.19601

212.7

[M+H-H2O]+

461.23011

192.8

[M+HCOO]-

523.23105

222.7

[M+CH3COO]-

537.24670

216.3

[M+Na-2H]-

499.20752

211.7

[M]+

478.23230

209.6

[M]-

478.23340

209.6

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

Schembl19117185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe