618079-75-7 (C26H27N3O4S2)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=C(C=CC(=C4)C)C)/SC1=S

InChI

InChI=1S/C26H27N3O4S2/c1-4-33-13-7-12-28-25(32)23(35-26(28)34)22-18-8-5-6-9-20(18)29(24(22)31)15-21(30)27-19-14-16(2)10-11-17(19)3/h5-6,8-11,14H,4,7,12-13,15H2,1-3H3,(H,27,30)/b23-22-

InChIKey

QBQCLKAVWIZJNV-FCQUAONHSA-N

Compound name

N-(2,5-dimethylphenyl)-2-[(3Z)-3-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

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]+	510.151576	223.3
[M+Na]+	532.133518	230.8
[M-H]-	508.137024	231.2
[M+NH4]+	527.178123	232.9
[M+K]+	548.107458	223.0
[M+H-H2O]+	492.141560	216.8
[M+HCOO]-	554.142501	231.0
[M+CH3COO]-	568.158151	243.3
[M+Na-2H]-	530.118966	214.9
[M]+	509.14375142	229.1
[M]-	509.14484858	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.151576

223.3

[M+Na]+

532.133518

230.8

[M-H]-

508.137024

231.2

[M+NH4]+

527.178123

232.9

[M+K]+

548.107458

223.0

[M+H-H2O]+

492.141560

216.8

[M+HCOO]-

554.142501

231.0

[M+CH3COO]-

568.158151

243.3

[M+Na-2H]-

530.118966

214.9

[M]+

509.14375142

229.1

[M]-

509.14484858

229.1

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

618079-75-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe