PubChemLite - Chembl583447 (C25H30FN3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(CC1C3C2C(=O)N(C3=O)N4CCCCSC4=NC5=CC=C(C=C5)F)C(C)C

InChI

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

InChIKey

UMGKGJUPDLPFRP-UHFFFAOYSA-N

Compound name

4-[2-(4-fluorophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-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	210.2
[M+Na]+	478.19350	213.6
[M-H]-	454.19700	213.8
[M+NH4]+	473.23810	223.2
[M+K]+	494.16744	210.6
[M+H-H2O]+	438.20154	202.6
[M+HCOO]-	500.20248	211.5
[M+CH3COO]-	514.21813	215.4
[M+Na-2H]-	476.17895	207.1
[M]+	455.20373	208.3
[M]-	455.20483	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.21156

210.2

[M+Na]+

478.19350

213.6

[M-H]-

454.19700

213.8

[M+NH4]+

473.23810

223.2

[M+K]+

494.16744

210.6

[M+H-H2O]+

438.20154

202.6

[M+HCOO]-

500.20248

211.5

[M+CH3COO]-

514.21813

215.4

[M+Na-2H]-

476.17895

207.1

[M]+

455.20373

208.3

[M]-

455.20483

208.3

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

Chembl583447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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