Metabolite Netarsudil-M1

Name

Netarsudil-M1

Description

Not Available

Structure

Similar Structures

Synonyms

AR-13503

UNII

4MVW7F3BCT

CAS number

Not Available

Weight

Average: 321.38
Monoisotopic: 321.147726864

Chemical Formula

C₁₉H₁₉N₃O₂

InChI Key

LTXBFJFJUIJOQE-GOSISDBHSA-N

InChI

InChI=1S/C19H19N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-9,11,18,23H,10,12,20H2,(H,22,24)/t18-/m1/s1

IUPAC Name

(2S)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-(isoquinolin-6-yl)propanamide

SMILES

NC[C@@H](C(=O)NC1=CC=C2C=NC=CC2=C1)C1=CC=C(CO)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0769000000-5b9dee277c42d748119f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0519000000-14fad3461455289df813
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0191000000-be217680790672874f23
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00e9-0922000000-72172cbb7f1eb435146e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-0900000000-8228661bc52d9dccff89
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00rx-0901000000-bbf66d0a93dfffab2953

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.30273	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.88618	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.04735	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties