PubChemLite - Netarsudil (C28H27N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)[C@@H](CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C

InChI

InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m1/s1

InChIKey

OURRXQUGYQRVML-AREMUKBSSA-N

Compound name

[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

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]+	454.21251	213.4
[M+Na]+	476.19445	227.2
[M+NH4]+	471.23905	219.4
[M+K]+	492.16839	219.1
[M-H]-	452.19795	220.2
[M+Na-2H]-	474.17990	221.8
[M]+	453.20468	217.2
[M]-	453.20578	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.21251

213.4

[M+Na]+

476.19445

227.2

[M+NH4]+

471.23905

219.4

[M+K]+

492.16839

219.1

[M-H]-

452.19795

220.2

[M+Na-2H]-

474.17990

221.8

[M]+

453.20468

217.2

[M]-

453.20578

217.2

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

Netarsudil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe