PubChemLite - Schembl2093472 (C28H29F3N4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29F3N4O6/c1-27(18-34-17-25(35(36)37)32-26(34)41-27)19-39-22-10-6-21(7-11-22)33-14-12-23(13-15-33)38-16-2-3-20-4-8-24(9-5-20)40-28(29,30)31/h2-11,17,23H,12-16,18-19H2,1H3/b3-2+/t27-/m1/s1

InChIKey

KLMJQDBVAIJBPO-OYBMRZNASA-N

Compound name

(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]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]+	575.21118	232.1
[M+Na]+	597.19312	234.3
[M-H]-	573.19662	238.1
[M+NH4]+	592.23772	234.5
[M+K]+	613.16706	226.1
[M+H-H2O]+	557.20116	222.3
[M+HCOO]-	619.20210	241.4
[M+CH3COO]-	633.21775	243.6
[M+Na-2H]-	595.17857	232.4
[M]+	574.20335	228.9
[M]-	574.20445	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.21118

232.1

[M+Na]+

597.19312

234.3

[M-H]-

573.19662

238.1

[M+NH4]+

592.23772

234.5

[M+K]+

613.16706

226.1

[M+H-H2O]+

557.20116

222.3

[M+HCOO]-

619.20210

241.4

[M+CH3COO]-

633.21775

243.6

[M+Na-2H]-

595.17857

232.4

[M]+

574.20335

228.9

[M]-

574.20445

228.9

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

Schembl2093472

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe