PubChemLite - Phenylate derivative 1 (C28H29BrClNO5)

Structural Information

Molecular Formula

SMILES

CC(=CCOC1=CC(=C(C=C1CNC(CO)C(=O)O)Cl)OCC2=C(C(=CC=C2)C3=CC=CC=C3)Br)C

InChI

InChI=1S/C28H29BrClNO5/c1-18(2)11-12-35-25-14-26(23(30)13-21(25)15-31-24(16-32)28(33)34)36-17-20-9-6-10-22(27(20)29)19-7-4-3-5-8-19/h3-11,13-14,24,31-32H,12,15-17H2,1-2H3,(H,33,34)

InChIKey

HXFYELRCMXNMTR-UHFFFAOYSA-N

Compound name

2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(3-methylbut-2-enoxy)phenyl]methylamino]-3-hydroxypropanoic 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]+	574.09902	227.5
[M+Na]+	596.08096	233.5
[M-H]-	572.08446	235.6
[M+NH4]+	591.12556	234.2
[M+K]+	612.05490	219.7
[M+H-H2O]+	556.08900	223.7
[M+HCOO]-	618.08994	237.7
[M+CH3COO]-	632.10559	245.9
[M+Na-2H]-	594.06641	224.0
[M]+	573.09119	250.3
[M]-	573.09229	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.09902

227.5

[M+Na]+

596.08096

233.5

[M-H]-

572.08446

235.6

[M+NH4]+

591.12556

234.2

[M+K]+

612.05490

219.7

[M+H-H2O]+

556.08900

223.7

[M+HCOO]-

618.08994

237.7

[M+CH3COO]-

632.10559

245.9

[M+Na-2H]-

594.06641

224.0

[M]+

573.09119

250.3

[M]-

573.09229

250.3

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

Phenylate derivative 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe