PubChemLite - Schembl2859631 (C31H29FN2O7)

Structural Information

Molecular Formula

SMILES

CC1(OC2=CC=CC(=C2C(=O)O1)COC3=C(C=C4C(=C3)C(=C(O4)C5=CC=C(C=C5)F)C(=O)NC)N6CCOCC6)C

InChI

InChI=1S/C31H29FN2O7/c1-31(2)40-23-6-4-5-19(26(23)30(36)41-31)17-38-25-15-21-24(16-22(25)34-11-13-37-14-12-34)39-28(27(21)29(35)33-3)18-7-9-20(32)10-8-18/h4-10,15-16H,11-14,17H2,1-3H3,(H,33,35)

InChIKey

OKNRVYABVSQIIA-UHFFFAOYSA-N

Compound name

5-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-morpholin-4-yl-1-benzofuran-3-carboxamide

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]+	561.20314	238.8
[M+Na]+	583.18508	245.9
[M-H]-	559.18858	253.0
[M+NH4]+	578.22968	240.8
[M+K]+	599.15902	246.1
[M+H-H2O]+	543.19312	226.2
[M+HCOO]-	605.19406	248.7
[M+CH3COO]-	619.20971	245.4
[M+Na-2H]-	581.17053	237.0
[M]+	560.19531	243.2
[M]-	560.19641	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.20314

238.8

[M+Na]+

583.18508

245.9

[M-H]-

559.18858

253.0

[M+NH4]+

578.22968

240.8

[M+K]+

599.15902

246.1

[M+H-H2O]+

543.19312

226.2

[M+HCOO]-

605.19406

248.7

[M+CH3COO]-

619.20971

245.4

[M+Na-2H]-

581.17053

237.0

[M]+

560.19531

243.2

[M]-

560.19641

243.2

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

Schembl2859631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe