PubChemLite - Chembl567793 (C25H29Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

GQWOKNMLAAJRGW-UHFFFAOYSA-N

Compound name

4-[2-(3,4-dichlorophenyl)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]+	506.14302	216.5
[M+Na]+	528.12496	223.6
[M-H]-	504.12846	220.2
[M+NH4]+	523.16956	232.6
[M+K]+	544.09890	219.0
[M+H-H2O]+	488.13300	208.3
[M+HCOO]-	550.13394	210.6
[M+CH3COO]-	564.14959	221.9
[M+Na-2H]-	526.11041	216.2
[M]+	505.13519	218.7
[M]-	505.13629	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.14302

216.5

[M+Na]+

528.12496

223.6

[M-H]-

504.12846

220.2

[M+NH4]+

523.16956

232.6

[M+K]+

544.09890

219.0

[M+H-H2O]+

488.13300

208.3

[M+HCOO]-

550.13394

210.6

[M+CH3COO]-

564.14959

221.9

[M+Na-2H]-

526.11041

216.2

[M]+

505.13519

218.7

[M]-

505.13629

218.7

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

Chembl567793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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