PubChemLite - Schembl4751913 (C26H26FN3O3)

Structural Information

Molecular Formula

SMILES

CCN1CC(N2C3=C(C(=C2C1=O)O)C(=O)N(CC3)CC4=CC=C(C=C4)F)CC5=CC=CC=C5

InChI

InChI=1S/C26H26FN3O3/c1-2-28-16-20(14-17-6-4-3-5-7-17)30-21-12-13-29(15-18-8-10-19(27)11-9-18)25(32)22(21)24(31)23(30)26(28)33/h3-11,20,31H,2,12-16H2,1H3

InChIKey

GLPQQHCJGLOCOG-UHFFFAOYSA-N

Compound name

13-benzyl-11-ethyl-5-[(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]+	448.20311	213.4
[M+Na]+	470.18505	220.9
[M-H]-	446.18855	217.9
[M+NH4]+	465.22965	221.1
[M+K]+	486.15899	212.3
[M+H-H2O]+	430.19309	200.6
[M+HCOO]-	492.19403	223.0
[M+CH3COO]-	506.20968	219.7
[M+Na-2H]-	468.17050	209.0
[M]+	447.19528	210.7
[M]-	447.19638	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.20311

213.4

[M+Na]+

470.18505

220.9

[M-H]-

446.18855

217.9

[M+NH4]+

465.22965

221.1

[M+K]+

486.15899

212.3

[M+H-H2O]+

430.19309

200.6

[M+HCOO]-

492.19403

223.0

[M+CH3COO]-

506.20968

219.7

[M+Na-2H]-

468.17050

209.0

[M]+

447.19528

210.7

[M]-

447.19638

210.7

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

Schembl4751913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe