PubChemLite - Chembl211054 (C27H34N2O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC=CC(=C3)NCC4CCOC4)OC5CCCC5

InChI

InChI=1S/C27H34N2O4/c1-31-25-10-9-20(13-26(25)33-24-7-2-3-8-24)21-14-27(30)29(17-21)23-6-4-5-22(15-23)28-16-19-11-12-32-18-19/h4-6,9-10,13,15,19,21,24,28H,2-3,7-8,11-12,14,16-18H2,1H3/t19?,21-/m0/s1

InChIKey

NRAROTWSPDPNJT-QWAKEFERSA-N

Compound name

(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[3-(oxolan-3-ylmethylamino)phenyl]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]+	451.25914	206.2
[M+Na]+	473.24108	207.5
[M-H]-	449.24458	220.6
[M+NH4]+	468.28568	216.2
[M+K]+	489.21502	204.3
[M+H-H2O]+	433.24912	197.3
[M+HCOO]-	495.25006	223.5
[M+CH3COO]-	509.26571	214.1
[M+Na-2H]-	471.22653	198.2
[M]+	450.25131	203.4
[M]-	450.25241	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.25914

206.2

[M+Na]+

473.24108

207.5

[M-H]-

449.24458

220.6

[M+NH4]+

468.28568

216.2

[M+K]+

489.21502

204.3

[M+H-H2O]+

433.24912

197.3

[M+HCOO]-

495.25006

223.5

[M+CH3COO]-

509.26571

214.1

[M+Na-2H]-

471.22653

198.2

[M]+

450.25131

203.4

[M]-

450.25241

203.4

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

Chembl211054

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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