PubChemLite - Schembl2840409 (C28H25FN2O6)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC=C(C=C3)C(=O)O)N4CCOCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C28H25FN2O6/c1-30-27(32)25-21-14-24(36-16-17-2-4-19(5-3-17)28(33)34)22(31-10-12-35-13-11-31)15-23(21)37-26(25)18-6-8-20(29)9-7-18/h2-9,14-15H,10-13,16H2,1H3,(H,30,32)(H,33,34)

InChIKey

ZAGGMMFBULGXDE-UHFFFAOYSA-N

Compound name

4-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-morpholin-4-yl-1-benzofuran-5-yl]oxymethyl]benzoic 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]+	505.17696	220.6
[M+Na]+	527.15890	225.8
[M-H]-	503.16240	231.7
[M+NH4]+	522.20350	223.8
[M+K]+	543.13284	223.1
[M+H-H2O]+	487.16694	208.6
[M+HCOO]-	549.16788	234.5
[M+CH3COO]-	563.18353	227.6
[M+Na-2H]-	525.14435	218.5
[M]+	504.16913	222.2
[M]-	504.17023	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.17696

220.6

[M+Na]+

527.15890

225.8

[M-H]-

503.16240

231.7

[M+NH4]+

522.20350

223.8

[M+K]+

543.13284

223.1

[M+H-H2O]+

487.16694

208.6

[M+HCOO]-

549.16788

234.5

[M+CH3COO]-

563.18353

227.6

[M+Na-2H]-

525.14435

218.5

[M]+

504.16913

222.2

[M]-

504.17023

222.2

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

Schembl2840409

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe