Cbp 307; cbp307 (C24H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC(=C(C=C3)CNC4CC(C4)C(=O)O)F

InChI

InChI=1S/C24H26FN3O3/c1-14(2)9-15-3-5-16(6-4-15)23-27-22(28-31-23)17-7-8-18(21(25)12-17)13-26-20-10-19(11-20)24(29)30/h3-8,12,14,19-20,26H,9-11,13H2,1-2H3,(H,29,30)

InChIKey

JNFXMFRSTYONCX-UHFFFAOYSA-N

Compound name

3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-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]+	424.203106	203.6
[M+Na]+	446.185048	207.2
[M-H]-	422.188554	211.3
[M+NH4]+	441.229653	203.5
[M+K]+	462.158988	206.0
[M+H-H2O]+	406.193090	186.3
[M+HCOO]-	468.194031	218.1
[M+CH3COO]-	482.209681	231.5
[M+Na-2H]-	444.170496	199.4
[M]+	423.19528142	212.0
[M]-	423.19637858	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.203106

203.6

[M+Na]+

446.185048

207.2

[M-H]-

422.188554

211.3

[M+NH4]+

441.229653

203.5

[M+K]+

462.158988

206.0

[M+H-H2O]+

406.193090

186.3

[M+HCOO]-

468.194031

218.1

[M+CH3COO]-

482.209681

231.5

[M+Na-2H]-

444.170496

199.4

[M]+

423.19528142

212.0

[M]-

423.19637858

212.0

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

Cbp 307; cbp307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe