PubChemLite - Schembl4750328 (C27H26FN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26FN3O3/c28-20-10-8-18(9-11-20)14-29-13-12-21-23(26(29)33)25(32)24-27(34)30(15-17-6-7-17)16-22(31(21)24)19-4-2-1-3-5-19/h1-5,8-11,17,22,32H,6-7,12-16H2

InChIKey

PZFCFWIJHLZTEY-UHFFFAOYSA-N

Compound name

11-(cyclopropylmethyl)-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]+	460.20311	217.2
[M+Na]+	482.18505	225.9
[M-H]-	458.18855	224.4
[M+NH4]+	477.22965	219.7
[M+K]+	498.15899	216.0
[M+H-H2O]+	442.19309	205.3
[M+HCOO]-	504.19403	227.0
[M+CH3COO]-	518.20968	222.9
[M+Na-2H]-	480.17050	212.2
[M]+	459.19528	215.8
[M]-	459.19638	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.20311

217.2

[M+Na]+

482.18505

225.9

[M-H]-

458.18855

224.4

[M+NH4]+

477.22965

219.7

[M+K]+

498.15899

216.0

[M+H-H2O]+

442.19309

205.3

[M+HCOO]-

504.19403

227.0

[M+CH3COO]-

518.20968

222.9

[M+Na-2H]-

480.17050

212.2

[M]+

459.19528

215.8

[M]-

459.19638

215.8

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

Schembl4750328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe