PubChemLite - 618073-27-1 (C28H27FN2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C2=O)C4=CC=C(C=C4)C(C)C)C

InChI

InChI=1S/C28H27FN2O5S/c1-6-36-27(35)25-16(5)30-28(37-25)31-22(18-11-9-17(10-12-18)14(2)3)21(24(33)26(31)34)23(32)19-8-7-15(4)20(29)13-19/h7-14,22,32H,6H2,1-5H3/b23-21+

InChIKey

UGUVQLGGMIMEAN-XTQSDGFTSA-N

Compound name

ethyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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]+	523.16978	224.4
[M+Na]+	545.15172	231.8
[M-H]-	521.15522	233.8
[M+NH4]+	540.19632	231.5
[M+K]+	561.12566	226.0
[M+H-H2O]+	505.15976	216.1
[M+HCOO]-	567.16070	234.1
[M+CH3COO]-	581.17635	244.7
[M+Na-2H]-	543.13717	211.5
[M]+	522.16195	229.0
[M]-	522.16305	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16978

224.4

[M+Na]+

545.15172

231.8

[M-H]-

521.15522

233.8

[M+NH4]+

540.19632

231.5

[M+K]+

561.12566

226.0

[M+H-H2O]+

505.15976

216.1

[M+HCOO]-

567.16070

234.1

[M+CH3COO]-

581.17635

244.7

[M+Na-2H]-

543.13717

211.5

[M]+

522.16195

229.0

[M]-

522.16305

229.0

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

618073-27-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe