PubChemLite - Omidenepag isopropyl (C26H28N6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)CNC1=CC=CC(=N1)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=CC=C4

InChI

InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)

InChIKey

VIQCWEGEHRBLAC-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]acetate

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]+	521.19658	220.0
[M+Na]+	543.17852	223.7
[M-H]-	519.18202	229.0
[M+NH4]+	538.22312	221.5
[M+K]+	559.15246	218.7
[M+H-H2O]+	503.18656	207.7
[M+HCOO]-	565.18750	233.7
[M+CH3COO]-	579.20315	246.1
[M+Na-2H]-	541.16397	221.8
[M]+	520.18875	224.9
[M]-	520.18985	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19658

220.0

[M+Na]+

543.17852

223.7

[M-H]-

519.18202

229.0

[M+NH4]+

538.22312

221.5

[M+K]+

559.15246

218.7

[M+H-H2O]+

503.18656

207.7

[M+HCOO]-

565.18750

233.7

[M+CH3COO]-

579.20315

246.1

[M+Na-2H]-

541.16397

221.8

[M]+

520.18875

224.9

[M]-

520.18985

224.9

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

Omidenepag isopropyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe