5(4h)-isoxazolone, 4-(2-(1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2h-indol-2-ylidene)ethylidene)-3-phenyl- (C29H26N2O4S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)S(=O)(=O)C3=CC=CC=C3)C(C1=CC=C4C(=NOC4=O)C5=CC=CC=C5)(C)C

InChI

InChI=1S/C29H26N2O4S/c1-4-31-25-17-15-22(36(33,34)21-13-9-6-10-14-21)19-24(25)29(2,3)26(31)18-16-23-27(30-35-28(23)32)20-11-7-5-8-12-20/h5-19H,4H2,1-3H3

InChIKey

VTOYKNCNUVPKGD-UHFFFAOYSA-N

Compound name

4-[2-[5-(benzenesulfonyl)-1-ethyl-3,3-dimethylindol-2-ylidene]ethylidene]-3-phenyl-1,2-oxazol-5-one

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]+	499.168596	223.7
[M+Na]+	521.150538	233.6
[M-H]-	497.154044	236.6
[M+NH4]+	516.195143	233.8
[M+K]+	537.124478	227.2
[M+H-H2O]+	481.158580	215.6
[M+HCOO]-	543.159521	236.2
[M+CH3COO]-	557.175171	232.6
[M+Na-2H]-	519.135986	220.6
[M]+	498.16077142	228.7
[M]-	498.16186858	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.168596

223.7

[M+Na]+

521.150538

233.6

[M-H]-

497.154044

236.6

[M+NH4]+

516.195143

233.8

[M+K]+

537.124478

227.2

[M+H-H2O]+

481.158580

215.6

[M+HCOO]-

543.159521

236.2

[M+CH3COO]-

557.175171

232.6

[M+Na-2H]-

519.135986

220.6

[M]+

498.16077142

228.7

[M]-

498.16186858

228.7

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

5(4h)-isoxazolone, 4-(2-(1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2h-indol-2-ylidene)ethylidene)-3-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe