PubChemLite - 488707-66-0 (C25H29ClN2O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(C(=C(C2=CC(=C(C=C2)OC)C)O)C(=O)C1=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C25H29ClN2O4/c1-5-27(6-2)13-14-28-22(17-7-10-19(26)11-8-17)21(24(30)25(28)31)23(29)18-9-12-20(32-4)16(3)15-18/h7-12,15,22,29H,5-6,13-14H2,1-4H3

InChIKey

HHLYYDGNKVSTDK-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)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]+	457.18886	211.4
[M+Na]+	479.17080	218.2
[M-H]-	455.17430	220.0
[M+NH4]+	474.21540	221.5
[M+K]+	495.14474	212.2
[M+H-H2O]+	439.17884	202.7
[M+HCOO]-	501.17978	225.7
[M+CH3COO]-	515.19543	237.9
[M+Na-2H]-	477.15625	204.7
[M]+	456.18103	216.9
[M]-	456.18213	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18886

211.4

[M+Na]+

479.17080

218.2

[M-H]-

455.17430

220.0

[M+NH4]+

474.21540

221.5

[M+K]+

495.14474

212.2

[M+H-H2O]+

439.17884

202.7

[M+HCOO]-

501.17978

225.7

[M+CH3COO]-

515.19543

237.9

[M+Na-2H]-

477.15625

204.7

[M]+

456.18103

216.9

[M]-

456.18213

216.9

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

488707-66-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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