PubChemLite - Chembl583644 (C25H29Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29Cl2N3O2S/c1-13(2)16-12-17-14(3)10-18(16)22-21(17)23(31)30(24(22)32)29-8-4-5-9-33-25(29)28-15-6-7-19(26)20(27)11-15/h6-7,10-11,13,16-18,21-22H,4-5,8-9,12H2,1-3H3

InChIKey

LJSVYSKHFYCOTF-UHFFFAOYSA-N

Compound name

4-[2-(3,4-dichlorophenyl)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]+	506.14302	221.9
[M+Na]+	528.12496	228.3
[M-H]-	504.12846	226.0
[M+NH4]+	523.16956	234.9
[M+K]+	544.09890	224.9
[M+H-H2O]+	488.13300	215.3
[M+HCOO]-	550.13394	215.8
[M+CH3COO]-	564.14959	227.0
[M+Na-2H]-	526.11041	217.8
[M]+	505.13519	224.4
[M]-	505.13629	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.14302

221.9

[M+Na]+

528.12496

228.3

[M-H]-

504.12846

226.0

[M+NH4]+

523.16956

234.9

[M+K]+

544.09890

224.9

[M+H-H2O]+

488.13300

215.3

[M+HCOO]-

550.13394

215.8

[M+CH3COO]-

564.14959

227.0

[M+Na-2H]-

526.11041

217.8

[M]+

505.13519

224.4

[M]-

505.13629

224.4

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

Chembl583644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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