PubChemLite - S1p receptor agonist 1 (C23H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC(=C(C=C3)CN4CC(C4)C(=O)O)F

InChI

InChI=1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29)

InChIKey

YBIFMTGYWXNIRZ-UHFFFAOYSA-N

Compound name

1-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

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]+	410.18746	198.1
[M+Na]+	432.16940	203.3
[M-H]-	408.17290	204.7
[M+NH4]+	427.21400	197.7
[M+K]+	448.14334	201.8
[M+H-H2O]+	392.17744	180.9
[M+HCOO]-	454.17838	210.7
[M+CH3COO]-	468.19403	226.3
[M+Na-2H]-	430.15485	193.8
[M]+	409.17963	207.3
[M]-	409.18073	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.18746

198.1

[M+Na]+

432.16940

203.3

[M-H]-

408.17290

204.7

[M+NH4]+

427.21400

197.7

[M+K]+

448.14334

201.8

[M+H-H2O]+

392.17744

180.9

[M+HCOO]-

454.17838

210.7

[M+CH3COO]-

468.19403

226.3

[M+Na-2H]-

430.15485

193.8

[M]+

409.17963

207.3

[M]-

409.18073

207.3

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

S1p receptor agonist 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe