PubChemLite - Schembl4751087 (C28H28FN3O3)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC(N3C4=C(C(=C3C2=O)O)C(=O)N(CC4)CC5=CC=C(C=C5)F)CC6=CC=CC=C6

InChI

InChI=1S/C28H28FN3O3/c29-21-10-8-20(9-11-21)15-30-13-12-23-24(27(30)34)26(33)25-28(35)31(16-19-6-7-19)17-22(32(23)25)14-18-4-2-1-3-5-18/h1-5,8-11,19,22,33H,6-7,12-17H2

InChIKey

HXQQIBCEYWBRRR-UHFFFAOYSA-N

Compound name

13-benzyl-11-(cyclopropylmethyl)-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]+	474.21874	221.1
[M+Na]+	496.20068	229.3
[M-H]-	472.20418	228.0
[M+NH4]+	491.24528	223.0
[M+K]+	512.17462	219.2
[M+H-H2O]+	456.20872	208.9
[M+HCOO]-	518.20966	230.5
[M+CH3COO]-	532.22531	226.3
[M+Na-2H]-	494.18613	215.6
[M]+	473.21091	219.9
[M]-	473.21201	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.21874

221.1

[M+Na]+

496.20068

229.3

[M-H]-

472.20418

228.0

[M+NH4]+

491.24528

223.0

[M+K]+

512.17462

219.2

[M+H-H2O]+

456.20872

208.9

[M+HCOO]-

518.20966

230.5

[M+CH3COO]-

532.22531

226.3

[M+Na-2H]-

494.18613

215.6

[M]+

473.21091

219.9

[M]-

473.21201

219.9

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

Schembl4751087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe