PubChemLite - Schembl19657148 (C31H26BrClN2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=CC(=C2Br)COC3=C(C=C(C(=C3)OCC4=CC(=CC=C4)C#N)CNC(CO)C(=O)O)Cl

InChI

InChI=1S/C31H26BrClN2O5/c32-30-23(10-5-11-25(30)22-8-2-1-3-9-22)19-40-29-14-28(39-18-21-7-4-6-20(12-21)15-34)24(13-26(29)33)16-35-27(17-36)31(37)38/h1-14,27,35-36H,16-19H2,(H,37,38)

InChIKey

GSJUKYYDHBOJEP-UHFFFAOYSA-N

Compound name

2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-cyanophenyl)methoxy]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]+	621.07863	241.8
[M+Na]+	643.06057	250.8
[M-H]-	619.06407	248.7
[M+NH4]+	638.10517	245.1
[M+K]+	659.03451	235.0
[M+H-H2O]+	603.06861	230.6
[M+HCOO]-	665.06955	251.7
[M+CH3COO]-	679.08520	257.2
[M+Na-2H]-	641.04602	238.4
[M]+	620.07080	256.5
[M]-	620.07190	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.07863

241.8

[M+Na]+

643.06057

250.8

[M-H]-

619.06407

248.7

[M+NH4]+

638.10517

245.1

[M+K]+

659.03451

235.0

[M+H-H2O]+

603.06861

230.6

[M+HCOO]-

665.06955

251.7

[M+CH3COO]-

679.08520

257.2

[M+Na-2H]-

641.04602

238.4

[M]+

620.07080

256.5

[M]-

620.07190

256.5

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

Schembl19657148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe