PubChemLite - Emd-503982 (C22H23ClN4O5)

Structural Information

Molecular Formula

SMILES

C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)[C@H]3C[C@H](CN3C(=O)NC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C22H23ClN4O5/c23-14-1-3-16(4-2-14)25-22(31)27-12-18(28)11-19(27)21(30)24-15-5-7-17(8-6-15)26-9-10-32-13-20(26)29/h1-8,18-19,28H,9-13H2,(H,24,30)(H,25,31)/t18-,19-/m1/s1

InChIKey

DMYZJLOWGSRVKP-RTBURBONSA-N

Compound name

(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide

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]+	459.14298	207.0
[M+Na]+	481.12492	210.1
[M-H]-	457.12842	215.8
[M+NH4]+	476.16952	211.7
[M+K]+	497.09886	205.8
[M+H-H2O]+	441.13296	196.5
[M+HCOO]-	503.13390	216.7
[M+CH3COO]-	517.14955	231.6
[M+Na-2H]-	479.11037	203.6
[M]+	458.13515	203.9
[M]-	458.13625	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.14298

207.0

[M+Na]+

481.12492

210.1

[M-H]-

457.12842

215.8

[M+NH4]+

476.16952

211.7

[M+K]+

497.09886

205.8

[M+H-H2O]+

441.13296

196.5

[M+HCOO]-

503.13390

216.7

[M+CH3COO]-

517.14955

231.6

[M+Na-2H]-

479.11037

203.6

[M]+

458.13515

203.9

[M]-

458.13625

203.9

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

Emd-503982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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