PubChemLite - Schembl4743228 (C28H30FN3O6)

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)CCO)OC

InChI

InChI=1S/C28H30FN3O6/c1-37-21-8-5-18(23(13-21)38-2)15-31-16-20(10-12-33)32-22-9-11-30(14-17-3-6-19(29)7-4-17)27(35)24(22)26(34)25(32)28(31)36/h3-8,13,20,33-34H,9-12,14-16H2,1-2H3

InChIKey

BOQCOADJJGHLMR-UHFFFAOYSA-N

Compound name

11-[(2,4-dimethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-8-hydroxy-13-(2-hydroxyethyl)-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]+	524.21913	229.9
[M+Na]+	546.20107	236.6
[M-H]-	522.20457	233.6
[M+NH4]+	541.24567	233.9
[M+K]+	562.17501	230.0
[M+H-H2O]+	506.20911	217.5
[M+HCOO]-	568.21005	237.5
[M+CH3COO]-	582.22570	246.5
[M+Na-2H]-	544.18652	223.9
[M]+	523.21130	231.3
[M]-	523.21240	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.21913

229.9

[M+Na]+

546.20107

236.6

[M-H]-

522.20457

233.6

[M+NH4]+

541.24567

233.9

[M+K]+

562.17501

230.0

[M+H-H2O]+

506.20911

217.5

[M+HCOO]-

568.21005

237.5

[M+CH3COO]-

582.22570

246.5

[M+Na-2H]-

544.18652

223.9

[M]+

523.21130

231.3

[M]-

523.21240

231.3

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

Schembl4743228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe