PubChemLite - Schembl4751130 (C28H30FN3O5)

Structural Information

Molecular Formula

SMILES

CC1(CN2C3=C(C(=C2C(=O)N1CC4=CC(=C(C=C4)OC)OC)O)C(=O)N(CC3)CC5=CC=C(C=C5)F)C

InChI

InChI=1S/C28H30FN3O5/c1-28(2)16-31-20-11-12-30(14-17-5-8-19(29)9-6-17)26(34)23(20)25(33)24(31)27(35)32(28)15-18-7-10-21(36-3)22(13-18)37-4/h5-10,13,33H,11-12,14-16H2,1-4H3

InChIKey

WNXVJNNYBSLFGN-UHFFFAOYSA-N

Compound name

11-[(3,4-dimethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-8-hydroxy-12,12-dimethyl-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]+	508.22423	227.1
[M+Na]+	530.20617	235.9
[M-H]-	506.20967	232.4
[M+NH4]+	525.25077	234.7
[M+K]+	546.18011	229.2
[M+H-H2O]+	490.21421	214.5
[M+HCOO]-	552.21515	236.1
[M+CH3COO]-	566.23080	233.4
[M+Na-2H]-	528.19162	222.3
[M]+	507.21640	229.2
[M]-	507.21750	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.22423

227.1

[M+Na]+

530.20617

235.9

[M-H]-

506.20967

232.4

[M+NH4]+

525.25077

234.7

[M+K]+

546.18011

229.2

[M+H-H2O]+

490.21421

214.5

[M+HCOO]-

552.21515

236.1

[M+CH3COO]-

566.23080

233.4

[M+Na-2H]-

528.19162

222.3

[M]+

507.21640

229.2

[M]-

507.21750

229.2

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

Schembl4751130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe