PubChemLite - Relenopride (C24H30ClFN4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1C(=O)NCC2CCN(CC2)CC[C@@H](C3=CC=C(C=C3)F)OC(=O)N)Cl)N

InChI

InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1

InChIKey

KGMMSPVVHZGPHL-NRFANRHFSA-N

Compound name

[(1S)-3-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)propyl] carbamate

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]+	493.20125	217.2
[M+Na]+	515.18319	219.6
[M-H]-	491.18669	222.1
[M+NH4]+	510.22779	222.0
[M+K]+	531.15713	214.6
[M+H-H2O]+	475.19123	206.1
[M+HCOO]-	537.19217	228.4
[M+CH3COO]-	551.20782	246.6
[M+Na-2H]-	513.16864	211.7
[M]+	492.19342	215.4
[M]-	492.19452	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.20125

217.2

[M+Na]+

515.18319

219.6

[M-H]-

491.18669

222.1

[M+NH4]+

510.22779

222.0

[M+K]+

531.15713

214.6

[M+H-H2O]+

475.19123

206.1

[M+HCOO]-

537.19217

228.4

[M+CH3COO]-

551.20782

246.6

[M+Na-2H]-

513.16864

211.7

[M]+

492.19342

215.4

[M]-

492.19452

215.4

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

Relenopride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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