Alixorexton (C21H30N2O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N[C@H]1CCCN2[C@H]1COC3CCC(CC3)C4=CC=CC=C4OCC2=O

InChI

InChI=1S/C21H30N2O5S/c1-29(25,26)22-18-6-4-12-23-19(18)13-27-16-10-8-15(9-11-16)17-5-2-3-7-20(17)28-14-21(23)24/h2-3,5,7,15-16,18-19,22H,4,6,8-14H2,1H3/t15?,16?,18-,19-/m0/s1

InChIKey

IHNJMACFBQEKRJ-VHZYLWGESA-N

Compound name

N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide

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]+	423.194806	192.6
[M+Na]+	445.176748	190.1
[M-H]-	421.180254	179.8
[M+NH4]+	440.221353	200.1
[M+K]+	461.150688	193.3
[M+H-H2O]+	405.184790	192.5
[M+HCOO]-	467.185731	184.9
[M+CH3COO]-	481.201381	193.8
[M+Na-2H]-	443.162196	201.4
[M]+	422.18698142	191.9
[M]-	422.18807858	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.194806

192.6

[M+Na]+

445.176748

190.1

[M-H]-

421.180254

179.8

[M+NH4]+

440.221353

200.1

[M+K]+

461.150688

193.3

[M+H-H2O]+

405.184790

192.5

[M+HCOO]-

467.185731

184.9

[M+CH3COO]-

481.201381

193.8

[M+Na-2H]-

443.162196

201.4

[M]+

422.18698142

191.9

[M]-

422.18807858

191.9

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

Alixorexton

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe