488826-58-0 (C29H38N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H38N2O4/c1-8-30(9-2)16-17-31-25(20-10-12-21(13-11-20)29(4,5)6)24(27(33)28(31)34)26(32)23-15-14-22(35-7)18-19(23)3/h10-15,18,25,32H,8-9,16-17H2,1-7H3

InChIKey

JSMRTIIVKGUKOA-UHFFFAOYSA-N

Compound name

5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-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]+	479.290446	220.4
[M+Na]+	501.272388	224.9
[M-H]-	477.275894	228.7
[M+NH4]+	496.316993	228.7
[M+K]+	517.246328	220.6
[M+H-H2O]+	461.280430	211.3
[M+HCOO]-	523.281371	236.2
[M+CH3COO]-	537.297021	246.0
[M+Na-2H]-	499.257836	213.6
[M]+	478.28262142	224.3
[M]-	478.28371858	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.290446

220.4

[M+Na]+

501.272388

224.9

[M-H]-

477.275894

228.7

[M+NH4]+

496.316993

228.7

[M+K]+

517.246328

220.6

[M+H-H2O]+

461.280430

211.3

[M+HCOO]-

523.281371

236.2

[M+CH3COO]-

537.297021

246.0

[M+Na-2H]-

499.257836

213.6

[M]+

478.28262142

224.3

[M]-

478.28371858

224.3

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

488826-58-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe