PubChemLite - Iclepertin (C20H18F6N2O5S)

Structural Information

Molecular Formula

SMILES

C[C@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2C[C@@H]3C[C@@]3(C2)C4=NOC(=C4)C(F)(F)F

InChI

InChI=1S/C20H18F6N2O5S/c1-10(19(21,22)23)32-14-4-3-12(34(2,30)31)5-13(14)17(29)28-8-11-7-18(11,9-28)15-6-16(33-27-15)20(24,25)26/h3-6,10-11H,7-9H2,1-2H3/t10-,11+,18+/m1/s1

InChIKey

MYHDQTVHHMSLEF-DDBGAENHSA-N

Compound name

[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

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]+	513.09133	198.0
[M+Na]+	535.07327	208.0
[M-H]-	511.07677	200.3
[M+NH4]+	530.11787	203.0
[M+K]+	551.04721	204.5
[M+H-H2O]+	495.08131	189.8
[M+HCOO]-	557.08225	200.9
[M+CH3COO]-	571.09790	235.3
[M+Na-2H]-	533.05872	197.9
[M]+	512.08350	201.1
[M]-	512.08460	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.09133

198.0

[M+Na]+

535.07327

208.0

[M-H]-

511.07677

200.3

[M+NH4]+

530.11787

203.0

[M+K]+

551.04721

204.5

[M+H-H2O]+

495.08131

189.8

[M+HCOO]-

557.08225

200.9

[M+CH3COO]-

571.09790

235.3

[M+Na-2H]-

533.05872

197.9

[M]+

512.08350

201.1

[M]-

512.08460

201.1

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

Iclepertin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe