PubChemLite - Ren001 (C31H30FNO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC/C=C(\C2=CC=C(C=C2)C#CCN3CCOCC3)/C4=CC=C(C=C4)F)OCC(=O)O

InChI

InChI=1S/C31H30FNO5/c1-23-21-28(12-13-30(23)38-22-31(34)35)37-18-14-29(26-8-10-27(32)11-9-26)25-6-4-24(5-7-25)3-2-15-33-16-19-36-20-17-33/h4-14,21H,15-20,22H2,1H3,(H,34,35)/b29-14+

InChIKey

UAQOKKXVCNQHIP-IPPBACCNSA-N

Compound name

2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic 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]+	516.21808	226.8
[M+Na]+	538.20002	231.7
[M-H]-	514.20352	230.0
[M+NH4]+	533.24462	227.0
[M+K]+	554.17396	222.6
[M+H-H2O]+	498.20806	207.4
[M+HCOO]-	560.20900	232.7
[M+CH3COO]-	574.22465	242.1
[M+Na-2H]-	536.18547	221.0
[M]+	515.21025	218.9
[M]-	515.21135	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.21808

226.8

[M+Na]+

538.20002

231.7

[M-H]-

514.20352

230.0

[M+NH4]+

533.24462

227.0

[M+K]+

554.17396

222.6

[M+H-H2O]+

498.20806

207.4

[M+HCOO]-

560.20900

232.7

[M+CH3COO]-

574.22465

242.1

[M+Na-2H]-

536.18547

221.0

[M]+

515.21025

218.9

[M]-

515.21135

218.9

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

Ren001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe