PubChemLite - Velusetrag (C25H36N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)O

InChI

InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19-,20+,21-/m0/s1

InChIKey

HXLOHDZQBKCUCR-VTHDOGFWSA-N

Compound name

N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

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]+	505.24791	216.9
[M+Na]+	527.22985	218.5
[M-H]-	503.23335	219.4
[M+NH4]+	522.27445	224.5
[M+K]+	543.20379	216.0
[M+H-H2O]+	487.23789	209.8
[M+HCOO]-	549.23883	221.9
[M+CH3COO]-	563.25448	248.8
[M+Na-2H]-	525.21530	215.4
[M]+	504.24008	220.1
[M]-	504.24118	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.24791

216.9

[M+Na]+

527.22985

218.5

[M-H]-

503.23335

219.4

[M+NH4]+

522.27445

224.5

[M+K]+

543.20379

216.0

[M+H-H2O]+

487.23789

209.8

[M+HCOO]-

549.23883

221.9

[M+CH3COO]-

563.25448

248.8

[M+Na-2H]-

525.21530

215.4

[M]+

504.24008

220.1

[M]-

504.24118

220.1

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

Velusetrag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe