Ym-17551 (C22H22N2O4S3)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)CSC2=NN=C(S2)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H22N2O4S3/c1-3-4-18-16(9-10-17(13(2)25)19(18)26)12-30-22-24-23-21(31-22)29-11-14-5-7-15(8-6-14)20(27)28/h5-10,26H,3-4,11-12H2,1-2H3,(H,27,28)

InChIKey

YDAWSENOODYQBR-UHFFFAOYSA-N

Compound name

4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid

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]+	475.081436	204.2
[M+Na]+	497.063378	211.2
[M-H]-	473.066884	207.8
[M+NH4]+	492.107983	210.9
[M+K]+	513.037318	201.8
[M+H-H2O]+	457.071420	197.2
[M+HCOO]-	519.072361	206.0
[M+CH3COO]-	533.088011	227.9
[M+Na-2H]-	495.048826	199.1
[M]+	474.07361142	209.2
[M]-	474.07470858	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.081436

204.2

[M+Na]+

497.063378

211.2

[M-H]-

473.066884

207.8

[M+NH4]+

492.107983

210.9

[M+K]+

513.037318

201.8

[M+H-H2O]+

457.071420

197.2

[M+HCOO]-

519.072361

206.0

[M+CH3COO]-

533.088011

227.9

[M+Na-2H]-

495.048826

199.1

[M]+

474.07361142

209.2

[M]-

474.07470858

209.2

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

Ym-17551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe