PubChemLite - 373368-99-1 (C27H24N2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(C(=O)C3=CC=C(C=C3)C)NC(=O)C4=CC=CO4

InChI

InChI=1S/C27H24N2O5S/c1-3-33-27(32)22-20(18-8-5-4-6-9-18)16-35-26(22)29-24(28-25(31)21-10-7-15-34-21)23(30)19-13-11-17(2)12-14-19/h4-16,24,29H,3H2,1-2H3,(H,28,31)

InChIKey

GAMGBYHYXMVMEJ-UHFFFAOYSA-N

Compound name

ethyl 2-[[1-(furan-2-carbonylamino)-2-(4-methylphenyl)-2-oxoethyl]amino]-4-phenylthiophene-3-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]+	489.14788	220.6
[M+Na]+	511.12982	224.7
[M-H]-	487.13332	234.9
[M+NH4]+	506.17442	229.0
[M+K]+	527.10376	222.1
[M+H-H2O]+	471.13786	212.1
[M+HCOO]-	533.13880	239.9
[M+CH3COO]-	547.15445	239.5
[M+Na-2H]-	509.11527	216.3
[M]+	488.14005	227.2
[M]-	488.14115	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.14788

220.6

[M+Na]+

511.12982

224.7

[M-H]-

487.13332

234.9

[M+NH4]+

506.17442

229.0

[M+K]+

527.10376

222.1

[M+H-H2O]+

471.13786

212.1

[M+HCOO]-

533.13880

239.9

[M+CH3COO]-

547.15445

239.5

[M+Na-2H]-

509.11527

216.3

[M]+

488.14005

227.2

[M]-

488.14115

227.2

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

373368-99-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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