PubChemLite - [3-[(4r)-4-[3-(cyclopentoxy)-4-methoxy-phenyl]-2-oxo-pyrrolidin-1-yl]phenyl]carbamoyl thiophene-2-carboxylate (C28H28N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC=CC(=C3)NC(=O)OC(=O)C4=CC=CS4)OC5CCCC5

InChI

InChI=1S/C28H28N2O6S/c1-34-23-12-11-18(14-24(23)35-22-8-2-3-9-22)19-15-26(31)30(17-19)21-7-4-6-20(16-21)29-28(33)36-27(32)25-10-5-13-37-25/h4-7,10-14,16,19,22H,2-3,8-9,15,17H2,1H3,(H,29,33)/t19-/m0/s1

InChIKey

SLBQAOQFORMXCG-IBGZPJMESA-N

Compound name

[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]carbamoyl thiophene-2-carboxylate

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]+	521.17408	223.0
[M+Na]+	543.15602	225.8
[M-H]-	519.15952	238.2
[M+NH4]+	538.20062	232.3
[M+K]+	559.12996	223.1
[M+H-H2O]+	503.16406	215.5
[M+HCOO]-	565.16500	238.3
[M+CH3COO]-	579.18065	239.7
[M+Na-2H]-	541.14147	213.7
[M]+	520.16625	225.9
[M]-	520.16735	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.17408

223.0

[M+Na]+

543.15602

225.8

[M-H]-

519.15952

238.2

[M+NH4]+

538.20062

232.3

[M+K]+

559.12996

223.1

[M+H-H2O]+

503.16406

215.5

[M+HCOO]-

565.16500

238.3

[M+CH3COO]-

579.18065

239.7

[M+Na-2H]-

541.14147

213.7

[M]+

520.16625

225.9

[M]-

520.16735

225.9

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

[3-[(4r)-4-[3-(cyclopentoxy)-4-methoxy-phenyl]-2-oxo-pyrrolidin-1-yl]phenyl]carbamoyl thiophene-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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