PubChemLite - Mrt-2359 (C22H17F4N3O6)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=C(C=C3)COC(=O)NC4=C(C=CC(=C4)OC(F)(F)F)F

InChI

InChI=1S/C22H17F4N3O6/c23-15-4-3-13(35-22(24,25)26)8-16(15)27-21(33)34-10-11-1-2-12-9-29(20(32)14(12)7-11)17-5-6-18(30)28-19(17)31/h1-4,7-8,17H,5-6,9-10H2,(H,27,33)(H,28,30,31)

InChIKey

HNTGMIGBGVFOBT-UHFFFAOYSA-N

Compound name

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate

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]+	496.11263	210.8
[M+Na]+	518.09457	217.4
[M-H]-	494.09807	212.4
[M+NH4]+	513.13917	216.3
[M+K]+	534.06851	211.8
[M+H-H2O]+	478.10261	198.0
[M+HCOO]-	540.10355	219.9
[M+CH3COO]-	554.11920	237.9
[M+Na-2H]-	516.08002	207.4
[M]+	495.10480	205.4
[M]-	495.10590	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.11263

210.8

[M+Na]+

518.09457

217.4

[M-H]-

494.09807

212.4

[M+NH4]+

513.13917

216.3

[M+K]+

534.06851

211.8

[M+H-H2O]+

478.10261

198.0

[M+HCOO]-

540.10355

219.9

[M+CH3COO]-

554.11920

237.9

[M+Na-2H]-

516.08002

207.4

[M]+

495.10480

205.4

[M]-

495.10590

205.4

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

Mrt-2359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe