PubChemLite - Osu-53 (C25H24F3N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1(CCCCC1)CN2C(=O)/C(=C/C3=CC=C(C=C3)NS(=O)(=O)C4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F)/SC2=O

InChI

InChI=1S/C25H24F3N3O6S2/c1-24(11-3-2-4-12-24)15-30-22(32)21(38-23(30)33)13-16-5-7-17(8-6-16)29-39(36,37)18-9-10-20(31(34)35)19(14-18)25(26,27)28/h5-10,13-14,29H,2-4,11-12,15H2,1H3/b21-13-

InChIKey

FANMQRSNMHKZCR-BKUYFWCQSA-N

Compound name

N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide

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]+	584.11311	215.4
[M+Na]+	606.09505	220.3
[M+NH4]+	601.13965	217.9
[M+K]+	622.06899	216.1
[M-H]-	582.09855	215.1
[M+Na-2H]-	604.08050	220.2
[M]+	583.10528	216.2
[M]-	583.10638	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.11311

215.4

[M+Na]+

606.09505

220.3

[M+NH4]+

601.13965

217.9

[M+K]+

622.06899

216.1

[M-H]-

582.09855

215.1

[M+Na-2H]-

604.08050

220.2

[M]+

583.10528

216.2

[M]-

583.10638

216.2

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

Osu-53

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe