PubChemLite - Chembl365613 (C24H35Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

C1CC1CN2C[C@@](CCC2=O)(CCN3CC(C3)N4CCN(CC4)S(=O)(=O)N)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C24H35Cl2N5O3S/c25-21-4-3-19(13-22(21)26)24(6-5-23(32)30(17-24)14-18-1-2-18)7-8-28-15-20(16-28)29-9-11-31(12-10-29)35(27,33)34/h3-4,13,18,20H,1-2,5-12,14-17H2,(H2,27,33,34)/t24-/m1/s1

InChIKey

OQXJUJDDCWHRLA-XMMPIXPASA-N

Compound name

4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide

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]+	544.19108	214.4
[M+Na]+	566.17302	217.0
[M-H]-	542.17652	219.5
[M+NH4]+	561.21762	206.7
[M+K]+	582.14696	213.3
[M+H-H2O]+	526.18106	199.1
[M+HCOO]-	588.18200	208.4
[M+CH3COO]-	602.19765	245.5
[M+Na-2H]-	564.15847	209.3
[M]+	543.18325	221.5
[M]-	543.18435	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.19108

214.4

[M+Na]+

566.17302

217.0

[M-H]-

542.17652

219.5

[M+NH4]+

561.21762

206.7

[M+K]+

582.14696

213.3

[M+H-H2O]+

526.18106

199.1

[M+HCOO]-

588.18200

208.4

[M+CH3COO]-

602.19765

245.5

[M+Na-2H]-

564.15847

209.3

[M]+

543.18325

221.5

[M]-

543.18435

221.5

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

Chembl365613

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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