PubChemLite - Schembl2094848 (C28H29F3N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)C/C=C/C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C28H29F3N4O4/c1-27(18-34-17-25(35(36)37)32-26(34)39-27)19-38-24-11-9-23(10-12-24)33-15-13-21(14-16-33)4-2-3-20-5-7-22(8-6-20)28(29,30)31/h2-3,5-12,17,21H,4,13-16,18-19H2,1H3/b3-2+/t27-/m1/s1

InChIKey

KEKPVHLWNDXNLC-OYBMRZNASA-N

Compound name

(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

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]+	543.22138	228.4
[M+Na]+	565.20332	231.4
[M-H]-	541.20682	234.4
[M+NH4]+	560.24792	232.5
[M+K]+	581.17726	221.5
[M+H-H2O]+	525.21136	218.6
[M+HCOO]-	587.21230	237.5
[M+CH3COO]-	601.22795	239.5
[M+Na-2H]-	563.18877	227.5
[M]+	542.21355	222.6
[M]-	542.21465	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.22138

228.4

[M+Na]+

565.20332

231.4

[M-H]-

541.20682

234.4

[M+NH4]+

560.24792

232.5

[M+K]+

581.17726

221.5

[M+H-H2O]+

525.21136

218.6

[M+HCOO]-

587.21230

237.5

[M+CH3COO]-

601.22795

239.5

[M+Na-2H]-

563.18877

227.5

[M]+

542.21355

222.6

[M]-

542.21465

222.6

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

Schembl2094848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe