PubChemLite - Il-17a inhibitor 1 (C24H27F5N8O4)

Structural Information

Molecular Formula

SMILES

CC1=NON=C1C(=O)N[C@@H](C2CCC(CC2)(F)F)C3=CN4C(=N3)C=C(C=N4)[C@@H](COC)N5C[C@H](NC5=O)C(F)(F)F

InChI

InChI=1S/C24H27F5N8O4/c1-12-19(35-41-34-12)21(38)33-20(13-3-5-23(25,26)6-4-13)15-9-37-18(31-15)7-14(8-30-37)16(11-40-2)36-10-17(24(27,28)29)32-22(36)39/h7-9,13,16-17,20H,3-6,10-11H2,1-2H3,(H,32,39)(H,33,38)/t16-,17+,20+/m1/s1

InChIKey

MVWVCLAORBNXSD-UWVAXJGDSA-N

Compound name

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-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]+	587.21478	223.0
[M+Na]+	609.19672	228.6
[M-H]-	585.20022	223.6
[M+NH4]+	604.24132	222.6
[M+K]+	625.17066	224.2
[M+H-H2O]+	569.20476	209.6
[M+HCOO]-	631.20570	224.3
[M+CH3COO]-	645.22135	252.3
[M+Na-2H]-	607.18217	215.0
[M]+	586.20695	218.4
[M]-	586.20805	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.21478

223.0

[M+Na]+

609.19672

228.6

[M-H]-

585.20022

223.6

[M+NH4]+

604.24132

222.6

[M+K]+

625.17066

224.2

[M+H-H2O]+

569.20476

209.6

[M+HCOO]-

631.20570

224.3

[M+CH3COO]-

645.22135

252.3

[M+Na-2H]-

607.18217

215.0

[M]+

586.20695

218.4

[M]-

586.20805

218.4

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

Il-17a inhibitor 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe