PubChemLite - Zomiradomide (C45H48F3N7O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC2=C(C=C1NC(=O)C3=NC(=CC=C3)C(F)(F)F)SC(=N2)C4CCC(CC4)CN5CC6(C5)CC(C6)CCNC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O)O

InChI

InChI=1S/C45H48F3N7O6S/c1-43(2,61)28-17-32-34(18-31(28)51-38(57)30-7-4-8-35(50-30)45(46,47)48)62-40(52-32)26-11-9-24(10-12-26)21-54-22-44(23-54)19-25(20-44)15-16-49-29-6-3-5-27-37(29)42(60)55(41(27)59)33-13-14-36(56)53-39(33)58/h3-8,17-18,24-26,33,49,61H,9-16,19-23H2,1-2H3,(H,51,57)(H,53,56,58)

InChIKey

WDRJGMSUTPVXDH-UHFFFAOYSA-N

Compound name

N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

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]+	872.34114	286.3
[M+Na]+	894.32308	295.4
[M-H]-	870.32658	282.0
[M+NH4]+	889.36768	288.1
[M+K]+	910.29702	284.3
[M+H-H2O]+	854.33112	266.8
[M+HCOO]-	916.33206	288.7
[M+CH3COO]-	930.34771	291.0
[M+Na-2H]-	892.30853	289.8
[M]+	871.33331	306.1
[M]-	871.33441	306.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

872.34114

286.3

[M+Na]+

894.32308

295.4

[M-H]-

870.32658

282.0

[M+NH4]+

889.36768

288.1

[M+K]+

910.29702

284.3

[M+H-H2O]+

854.33112

266.8

[M+HCOO]-

916.33206

288.7

[M+CH3COO]-

930.34771

291.0

[M+Na-2H]-

892.30853

289.8

[M]+

871.33331

306.1

[M]-

871.33441

306.1

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

Zomiradomide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe