PubChemLite - 496771-32-5 (C26H31ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC=C(C=C3)Cl)O)OCC(C)C

InChI

InChI=1S/C26H31ClN2O4/c1-16(2)15-33-21-11-8-19(14-17(21)3)24(30)22-23(18-6-9-20(27)10-7-18)29(13-12-28(4)5)26(32)25(22)31/h6-11,14,16,23,30H,12-13,15H2,1-5H3

InChIKey

JKGPWTDHAHPVBO-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

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]+	471.20452	214.8
[M+Na]+	493.18646	220.8
[M-H]-	469.18996	223.4
[M+NH4]+	488.23106	224.2
[M+K]+	509.16040	215.3
[M+H-H2O]+	453.19450	206.2
[M+HCOO]-	515.19544	227.8
[M+CH3COO]-	529.21109	241.7
[M+Na-2H]-	491.17191	206.7
[M]+	470.19669	220.1
[M]-	470.19779	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.20452

214.8

[M+Na]+

493.18646

220.8

[M-H]-

469.18996

223.4

[M+NH4]+

488.23106

224.2

[M+K]+

509.16040

215.3

[M+H-H2O]+

453.19450

206.2

[M+HCOO]-

515.19544

227.8

[M+CH3COO]-

529.21109

241.7

[M+Na-2H]-

491.17191

206.7

[M]+

470.19669

220.1

[M]-

470.19779

220.1

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

496771-32-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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