PubChemLite - Chembl565575 (C25H30ClN3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30ClN3O2S/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

PDQHAJKBOILQIS-UHFFFAOYSA-N

Compound name

4-[2-(4-chlorophenyl)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]+	472.18198	215.4
[M+Na]+	494.16392	220.1
[M-H]-	470.16742	219.9
[M+NH4]+	489.20852	228.8
[M+K]+	510.13786	216.8
[M+H-H2O]+	454.17196	208.6
[M+HCOO]-	516.17290	213.6
[M+CH3COO]-	530.18855	220.8
[M+Na-2H]-	492.14937	212.4
[M]+	471.17415	216.3
[M]-	471.17525	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.18198

215.4

[M+Na]+

494.16392

220.1

[M-H]-

470.16742

219.9

[M+NH4]+

489.20852

228.8

[M+K]+

510.13786

216.8

[M+H-H2O]+

454.17196

208.6

[M+HCOO]-

516.17290

213.6

[M+CH3COO]-

530.18855

220.8

[M+Na-2H]-

492.14937

212.4

[M]+

471.17415

216.3

[M]-

471.17525

216.3

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

Chembl565575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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