PubChemLite - Schembl4749125 (C32H30FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)CN2CC(N3C4=C(C(=C3C2=O)O)C(=O)N(CC4)CC5=CC=C(C=C5)F)C6=CC=CC=C6)OC

InChI

InChI=1S/C32H30FN3O5/c1-40-24-13-10-22(27(16-24)41-2)18-35-19-26(21-6-4-3-5-7-21)36-25-14-15-34(17-20-8-11-23(33)12-9-20)31(38)28(25)30(37)29(36)32(35)39/h3-13,16,26,37H,14-15,17-19H2,1-2H3

InChIKey

LEUYSZYKKNRSHZ-UHFFFAOYSA-N

Compound name

11-[(2,4-dimethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-8-hydroxy-13-phenyl-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]+	556.22418	240.2
[M+Na]+	578.20612	246.7
[M-H]-	554.20962	247.8
[M+NH4]+	573.25072	242.6
[M+K]+	594.18006	238.8
[M+H-H2O]+	538.21416	225.2
[M+HCOO]-	600.21510	248.6
[M+CH3COO]-	614.23075	244.6
[M+Na-2H]-	576.19157	233.8
[M]+	555.21635	240.0
[M]-	555.21745	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.22418

240.2

[M+Na]+

578.20612

246.7

[M-H]-

554.20962

247.8

[M+NH4]+

573.25072

242.6

[M+K]+

594.18006

238.8

[M+H-H2O]+

538.21416

225.2

[M+HCOO]-

600.21510

248.6

[M+CH3COO]-

614.23075

244.6

[M+Na-2H]-

576.19157

233.8

[M]+

555.21635

240.0

[M]-

555.21745

240.0

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

Schembl4749125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe