PubChemLite - Chembl211269 (C26H34N2O3)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC(=CC=C1)N2C[C@H](CC2=O)C3=CC(=C(C=C3)OC)OC4CCCC4

InChI

InChI=1S/C26H34N2O3/c1-3-4-14-27-21-8-7-9-22(17-21)28-18-20(16-26(28)29)19-12-13-24(30-2)25(15-19)31-23-10-5-6-11-23/h7-9,12-13,15,17,20,23,27H,3-6,10-11,14,16,18H2,1-2H3/t20-/m0/s1

InChIKey

RFMYYBCZFUDFOJ-FQEVSTJZSA-N

Compound name

(4R)-1-[3-(butylamino)phenyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-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]+	423.26424	204.2
[M+Na]+	445.24618	207.1
[M-H]-	421.24968	214.9
[M+NH4]+	440.29078	215.6
[M+K]+	461.22012	201.8
[M+H-H2O]+	405.25422	194.0
[M+HCOO]-	467.25516	223.4
[M+CH3COO]-	481.27081	229.5
[M+Na-2H]-	443.23163	198.5
[M]+	422.25641	203.4
[M]-	422.25751	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.26424

204.2

[M+Na]+

445.24618

207.1

[M-H]-

421.24968

214.9

[M+NH4]+

440.29078

215.6

[M+K]+

461.22012

201.8

[M+H-H2O]+

405.25422

194.0

[M+HCOO]-

467.25516

223.4

[M+CH3COO]-

481.27081

229.5

[M+Na-2H]-

443.23163

198.5

[M]+

422.25641

203.4

[M]-

422.25751

203.4

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

Chembl211269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe