PubChemLite - Chembl578772 (C25H30FN3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)N4CCCCSC4=NC5=CC=C(C=C5)F)C

InChI

InChI=1S/C25H30FN3O2S/c1-16(2)25-12-10-24(3,11-13-25)19-20(25)22(31)29(21(19)30)28-14-4-5-15-32-23(28)27-18-8-6-17(26)7-9-18/h6-10,12,16,19-20H,4-5,11,13-15H2,1-3H3

InChIKey

AQMUICJXCCWPKG-UHFFFAOYSA-N

Compound name

4-[2-(4-fluorophenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-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]+	456.21156	207.6
[M+Na]+	478.19350	211.8
[M-H]-	454.19700	210.6
[M+NH4]+	473.23810	223.7
[M+K]+	494.16744	207.6
[M+H-H2O]+	438.20154	198.2
[M+HCOO]-	500.20248	208.8
[M+CH3COO]-	514.21813	213.0
[M+Na-2H]-	476.17895	208.0
[M]+	455.20373	205.6
[M]-	455.20483	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.21156

207.6

[M+Na]+

478.19350

211.8

[M-H]-

454.19700

210.6

[M+NH4]+

473.23810

223.7

[M+K]+

494.16744

207.6

[M+H-H2O]+

438.20154

198.2

[M+HCOO]-

500.20248

208.8

[M+CH3COO]-

514.21813

213.0

[M+Na-2H]-

476.17895

208.0

[M]+

455.20373

205.6

[M]-

455.20483

205.6

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

Chembl578772

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe