PubChemLite - Chembl378520 (C25H28N2O5)

Structural Information

Molecular Formula

SMILES

CC(=O)C(=O)NC1=CC(=CC=C1)N2C[C@H](CC2=O)C3=CC(=C(C=C3)OC)OC4CCCC4

InChI

InChI=1S/C25H28N2O5/c1-16(28)25(30)26-19-6-5-7-20(14-19)27-15-18(13-24(27)29)17-10-11-22(31-2)23(12-17)32-21-8-3-4-9-21/h5-7,10-12,14,18,21H,3-4,8-9,13,15H2,1-2H3,(H,26,30)/t18-/m0/s1

InChIKey

HVHGHXDQRIKNLJ-SFHVURJKSA-N

Compound name

N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-oxopropanamide

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]+	437.20711	203.5
[M+Na]+	459.18905	206.2
[M-H]-	435.19255	214.8
[M+NH4]+	454.23365	213.8
[M+K]+	475.16299	202.9
[M+H-H2O]+	419.19709	194.1
[M+HCOO]-	481.19803	221.7
[M+CH3COO]-	495.21368	230.9
[M+Na-2H]-	457.17450	196.8
[M]+	436.19928	202.6
[M]-	436.20038	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.20711

203.5

[M+Na]+

459.18905

206.2

[M-H]-

435.19255

214.8

[M+NH4]+

454.23365

213.8

[M+K]+

475.16299

202.9

[M+H-H2O]+

419.19709

194.1

[M+HCOO]-

481.19803

221.7

[M+CH3COO]-

495.21368

230.9

[M+Na-2H]-

457.17450

196.8

[M]+

436.19928

202.6

[M]-

436.20038

202.6

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

Chembl378520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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