Vemtoberant (C29H37N3O8S2)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC=CC=C21)S(=O)(=O)N3CCC4(CC3)C[C@H](CO4)NC[C@@H](COC5=CC(=CC=C5)S(=O)(=O)C)O

InChI

InChI=1S/C29H37N3O8S2/c1-3-31-18-27(28(34)25-9-4-5-10-26(25)31)42(37,38)32-13-11-29(12-14-32)16-21(19-40-29)30-17-22(33)20-39-23-7-6-8-24(15-23)41(2,35)36/h4-10,15,18,21-22,30,33H,3,11-14,16-17,19-20H2,1-2H3/t21-,22+/m1/s1

InChIKey

PVXLIOIISUUKOQ-YADHBBJMSA-N

Compound name

1-ethyl-3-[[(3R)-3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]quinolin-4-one

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]+	620.209476	237.0
[M+Na]+	642.191418	239.3
[M-H]-	618.194924	243.5
[M+NH4]+	637.236023	238.4
[M+K]+	658.165358	236.6
[M+H-H2O]+	602.199460	229.6
[M+HCOO]-	664.200401	237.2
[M+CH3COO]-	678.216051	255.1
[M+Na-2H]-	640.176866	241.3
[M]+	619.20165142	240.6
[M]-	619.20274858	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.209476

237.0

[M+Na]+

642.191418

239.3

[M-H]-

618.194924

243.5

[M+NH4]+

637.236023

238.4

[M+K]+

658.165358

236.6

[M+H-H2O]+

602.199460

229.6

[M+HCOO]-

664.200401

237.2

[M+CH3COO]-

678.216051

255.1

[M+Na-2H]-

640.176866

241.3

[M]+

619.20165142

240.6

[M]-

619.20274858

240.6

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

Vemtoberant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe