PubChemLite - Schembl4746618 (C22H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1CN2C3=C(C(=C2C(=O)N1CC4CC4)O)C(=O)N(CC3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C22H24FN3O3/c1-13-10-26-17-8-9-24(11-14-4-6-16(23)7-5-14)21(28)18(17)20(27)19(26)22(29)25(13)12-15-2-3-15/h4-7,13,15,27H,2-3,8-12H2,1H3

InChIKey

QLUCBENORIUQLG-UHFFFAOYSA-N

Compound name

11-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-8-hydroxy-12-methyl-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]+	398.18746	203.7
[M+Na]+	420.16940	213.8
[M-H]-	396.17290	208.6
[M+NH4]+	415.21400	209.5
[M+K]+	436.14334	204.5
[M+H-H2O]+	380.17744	193.5
[M+HCOO]-	442.17838	213.9
[M+CH3COO]-	456.19403	210.8
[M+Na-2H]-	418.15485	199.2
[M]+	397.17963	203.5
[M]-	397.18073	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.18746

203.7

[M+Na]+

420.16940

213.8

[M-H]-

396.17290

208.6

[M+NH4]+

415.21400

209.5

[M+K]+

436.14334

204.5

[M+H-H2O]+

380.17744

193.5

[M+HCOO]-

442.17838

213.9

[M+CH3COO]-

456.19403

210.8

[M+Na-2H]-

418.15485

199.2

[M]+

397.17963

203.5

[M]-

397.18073

203.5

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

Schembl4746618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe