PubChemLite - Revexepride (C21H32ClN3O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(O1)C(=CC(=C2N)Cl)C(=O)NC[C@@H]3CCN(C[C@H]3O)CCCOC)C

InChI

InChI=1S/C21H32ClN3O4/c1-21(2)10-15-18(23)16(22)9-14(19(15)29-21)20(27)24-11-13-5-7-25(12-17(13)26)6-4-8-28-3/h9,13,17,26H,4-8,10-12,23H2,1-3H3,(H,24,27)/t13-,17+/m0/s1

InChIKey

FOUUNSGQVBGYQM-SUMWQHHRSA-N

Compound name

4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-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]+	426.21541	203.8
[M+Na]+	448.19735	209.2
[M-H]-	424.20085	208.2
[M+NH4]+	443.24195	215.8
[M+K]+	464.17129	204.9
[M+H-H2O]+	408.20539	197.1
[M+HCOO]-	470.20633	213.5
[M+CH3COO]-	484.22198	230.5
[M+Na-2H]-	446.18280	201.0
[M]+	425.20758	205.5
[M]-	425.20868	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.21541

203.8

[M+Na]+

448.19735

209.2

[M-H]-

424.20085

208.2

[M+NH4]+

443.24195

215.8

[M+K]+

464.17129

204.9

[M+H-H2O]+

408.20539

197.1

[M+HCOO]-

470.20633

213.5

[M+CH3COO]-

484.22198

230.5

[M+Na-2H]-

446.18280

201.0

[M]+

425.20758

205.5

[M]-

425.20868

205.5

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

Revexepride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe