PubChemLite - Schembl4746845 (C26H26FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CN2CCC3=C(C2=O)C(=C4N3CCN(C4=O)CC5=CC=C(C=C5)F)O)OC

InChI

InChI=1S/C26H26FN3O5/c1-34-20-8-5-17(13-21(20)35-2)15-28-10-9-19-22(25(28)32)24(31)23-26(33)29(11-12-30(19)23)14-16-3-6-18(27)7-4-16/h3-8,13,31H,9-12,14-15H2,1-2H3

InChIKey

URJCYNJFDDBAMR-UHFFFAOYSA-N

Compound name

5-[(3,4-dimethoxyphenyl)methyl]-11-[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione

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]+	480.19292	218.8
[M+Na]+	502.17486	226.4
[M-H]-	478.17836	223.7
[M+NH4]+	497.21946	225.1
[M+K]+	518.14880	219.7
[M+H-H2O]+	462.18290	206.1
[M+HCOO]-	524.18384	228.5
[M+CH3COO]-	538.19949	225.1
[M+Na-2H]-	500.16031	214.3
[M]+	479.18509	219.4
[M]-	479.18619	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19292

218.8

[M+Na]+

502.17486

226.4

[M-H]-

478.17836

223.7

[M+NH4]+

497.21946

225.1

[M+K]+

518.14880

219.7

[M+H-H2O]+

462.18290

206.1

[M+HCOO]-

524.18384

228.5

[M+CH3COO]-

538.19949

225.1

[M+Na-2H]-

500.16031

214.3

[M]+

479.18509

219.4

[M]-

479.18619

219.4

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

Schembl4746845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe