PubChemLite - 618073-32-8 (C26H27N3O4S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCC)\O)/C(=O)C(=O)N2C4=NN=C(S4)C(C)C

InChI

InChI=1S/C26H27N3O4S/c1-5-16-7-9-17(10-8-16)21-20(22(30)18-11-13-19(14-12-18)33-6-2)23(31)25(32)29(21)26-28-27-24(34-26)15(3)4/h7-15,21,30H,5-6H2,1-4H3/b22-20+

InChIKey

RGCAGKLQAJTRPT-LSDHQDQOSA-N

Compound name

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)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]+	478.17952	216.1
[M+Na]+	500.16146	223.3
[M-H]-	476.16496	225.1
[M+NH4]+	495.20606	223.4
[M+K]+	516.13540	217.1
[M+H-H2O]+	460.16950	207.3
[M+HCOO]-	522.17044	227.0
[M+CH3COO]-	536.18609	234.6
[M+Na-2H]-	498.14691	206.0
[M]+	477.17169	220.4
[M]-	477.17279	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.17952

216.1

[M+Na]+

500.16146

223.3

[M-H]-

476.16496

225.1

[M+NH4]+

495.20606

223.4

[M+K]+

516.13540

217.1

[M+H-H2O]+

460.16950

207.3

[M+HCOO]-

522.17044

227.0

[M+CH3COO]-

536.18609

234.6

[M+Na-2H]-

498.14691

206.0

[M]+

477.17169

220.4

[M]-

477.17279

220.4

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

618073-32-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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