PubChemLite - Bms-641988 (C20H20F3N3O5S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)N[C@@H]1C[C@@]2([C@@H]3[C@H]([C@]1(O2)C)C(=O)N(C3=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)C

InChI

InChI=1S/C20H20F3N3O5S/c1-4-32(29,30)25-13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3/t13-,14-,15+,18-,19+/m1/s1

InChIKey

HYNANJUKEMCYEQ-HIGHGGLBSA-N

Compound name

N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]ethanesulfonamide

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]+	472.11485	207.4
[M+Na]+	494.09679	220.6
[M-H]-	470.10029	210.0
[M+NH4]+	489.14139	223.7
[M+K]+	510.07073	213.7
[M+H-H2O]+	454.10483	197.7
[M+HCOO]-	516.10577	212.7
[M+CH3COO]-	530.12142	240.3
[M+Na-2H]-	492.08224	208.5
[M]+	471.10702	206.7
[M]-	471.10812	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.11485

207.4

[M+Na]+

494.09679

220.6

[M-H]-

470.10029

210.0

[M+NH4]+

489.14139

223.7

[M+K]+

510.07073

213.7

[M+H-H2O]+

454.10483

197.7

[M+HCOO]-

516.10577

212.7

[M+CH3COO]-

530.12142

240.3

[M+Na-2H]-

492.08224

208.5

[M]+

471.10702

206.7

[M]-

471.10812

206.7

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

Bms-641988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe