PubChemLite - Dtxsid701112473 (C32H29FN2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(C(=O)NC2=CC3=C(C=C2)OCO3)N(CC4=CC=CC=C4F)C(=O)CC5=CC=CC=C5)OC

InChI

InChI=1S/C32H29FN2O6/c1-38-26-14-12-22(17-28(26)39-2)31(32(37)34-24-13-15-27-29(18-24)41-20-40-27)35(19-23-10-6-7-11-25(23)33)30(36)16-21-8-4-3-5-9-21/h3-15,17-18,31H,16,19-20H2,1-2H3,(H,34,37)

InChIKey

IDHAWEDITCOTKC-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]acetamide

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]+	557.20828	236.4
[M+Na]+	579.19022	238.2
[M-H]-	555.19372	250.1
[M+NH4]+	574.23482	238.9
[M+K]+	595.16416	237.9
[M+H-H2O]+	539.19826	223.8
[M+HCOO]-	601.19920	253.5
[M+CH3COO]-	615.21485	258.5
[M+Na-2H]-	577.17567	233.8
[M]+	556.20045	240.6
[M]-	556.20155	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.20828

236.4

[M+Na]+

579.19022

238.2

[M-H]-

555.19372

250.1

[M+NH4]+

574.23482

238.9

[M+K]+

595.16416

237.9

[M+H-H2O]+

539.19826

223.8

[M+HCOO]-

601.19920

253.5

[M+CH3COO]-

615.21485

258.5

[M+Na-2H]-

577.17567

233.8

[M]+

556.20045

240.6

[M]-

556.20155

240.6

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

Dtxsid701112473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe