PubChemLite - Schembl6698326 (C30H26ClF2N3O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)C6=CC(=CC(=C6)F)F

InChI

InChI=1S/C30H26ClF2N3O4/c31-21-3-1-18(2-4-21)14-34-30(38)25-16-36-17-27(20-11-22(32)13-23(33)12-20)40-26-10-19(9-24(28(26)36)29(25)37)15-35-5-7-39-8-6-35/h1-4,9-13,16,27H,5-8,14-15,17H2,(H,34,38)

InChIKey

VZLZCOZPJAEYCO-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(3,5-difluorophenyl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-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]+	566.16528	240.4
[M+Na]+	588.14722	246.6
[M-H]-	564.15072	248.3
[M+NH4]+	583.19182	240.6
[M+K]+	604.12116	240.6
[M+H-H2O]+	548.15526	223.7
[M+HCOO]-	610.15620	242.9
[M+CH3COO]-	624.17185	244.4
[M+Na-2H]-	586.13267	238.1
[M]+	565.15745	240.2
[M]-	565.15855	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.16528

240.4

[M+Na]+

588.14722

246.6

[M-H]-

564.15072

248.3

[M+NH4]+

583.19182

240.6

[M+K]+

604.12116

240.6

[M+H-H2O]+

548.15526

223.7

[M+HCOO]-

610.15620

242.9

[M+CH3COO]-

624.17185

244.4

[M+Na-2H]-

586.13267

238.1

[M]+

565.15745

240.2

[M]-

565.15855

240.2

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

Schembl6698326

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe