PubChemLite - Ethyl 4-({[(3z)-3-(3-sec-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetyl}amino)benzoate (C26H25N3O5S2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)C(=O)OCC)/SC1=S

InChI

InChI=1S/C26H25N3O5S2/c1-4-15(3)29-24(32)22(36-26(29)35)21-18-8-6-7-9-19(18)28(23(21)31)14-20(30)27-17-12-10-16(11-13-17)25(33)34-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,27,30)/b22-21-

InChIKey

HRCXSJNVBTUCQO-DQRAZIAOSA-N

Compound name

ethyl 4-[[2-[(3Z)-3-(3-butan-2-yl-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]+	524.13082	225.1
[M+Na]+	546.11276	230.9
[M-H]-	522.11626	232.9
[M+NH4]+	541.15736	233.5
[M+K]+	562.08670	224.6
[M+H-H2O]+	506.12080	219.1
[M+HCOO]-	568.12174	231.2
[M+CH3COO]-	582.13739	244.7
[M+Na-2H]-	544.09821	216.4
[M]+	523.12299	230.2
[M]-	523.12409	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.13082

225.1

[M+Na]+

546.11276

230.9

[M-H]-

522.11626

232.9

[M+NH4]+

541.15736

233.5

[M+K]+

562.08670

224.6

[M+H-H2O]+

506.12080

219.1

[M+HCOO]-

568.12174

231.2

[M+CH3COO]-

582.13739

244.7

[M+Na-2H]-

544.09821

216.4

[M]+

523.12299

230.2

[M]-

523.12409

230.2

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

Ethyl 4-({[(3z)-3-(3-sec-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1h-indol-1-yl]acetyl}amino)benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe