617696-82-9 (C30H25N3O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC5=CC=C(C=C5)C)/C2=O

InChI

InChI=1S/C30H25N3O5S2/c1-3-38-29(37)20-12-14-21(15-13-20)31-24(34)17-32-23-7-5-4-6-22(23)25(27(32)35)26-28(36)33(30(39)40-26)16-19-10-8-18(2)9-11-19/h4-15H,3,16-17H2,1-2H3,(H,31,34)/b26-25-

InChIKey

WNEBFOYGGLLIEY-QPLCGJKRSA-N

Compound name

ethyl 4-[[2-[(3Z)-3-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate

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]+	572.130816	237.6
[M+Na]+	594.112758	244.0
[M-H]-	570.116264	248.5
[M+NH4]+	589.157363	243.7
[M+K]+	610.086698	236.5
[M+H-H2O]+	554.120800	230.4
[M+HCOO]-	616.121741	244.8
[M+CH3COO]-	630.137391	243.5
[M+Na-2H]-	592.098206	229.4
[M]+	571.12299142	242.2
[M]-	571.12408858	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.130816

237.6

[M+Na]+

594.112758

244.0

[M-H]-

570.116264

248.5

[M+NH4]+

589.157363

243.7

[M+K]+

610.086698

236.5

[M+H-H2O]+

554.120800

230.4

[M+HCOO]-

616.121741

244.8

[M+CH3COO]-

630.137391

243.5

[M+Na-2H]-

592.098206

229.4

[M]+

571.12299142

242.2

[M]-

571.12408858

242.2

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

617696-82-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe