PubChemLite - (11s)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11h-benzo[5,6]cyclohepta[1,2-b]pyridine (C24H29ClN4O2S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)[C@H]2C3=C(C=C(C=C3)Cl)C(=CC4=C2N=CC=C4)N5CCNCC5

InChI

InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1

InChIKey

ZMGCFGGMTCMSDP-QHCPKHFHSA-N

Compound name

(2S)-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

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]+	473.17726	214.2
[M+Na]+	495.15920	219.7
[M-H]-	471.16270	217.9
[M+NH4]+	490.20380	218.7
[M+K]+	511.13314	215.7
[M+H-H2O]+	455.16724	202.3
[M+HCOO]-	517.16818	211.2
[M+CH3COO]-	531.18383	218.4
[M+Na-2H]-	493.14465	213.7
[M]+	472.16943	207.8
[M]-	472.17053	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.17726

214.2

[M+Na]+

495.15920

219.7

[M-H]-

471.16270

217.9

[M+NH4]+

490.20380

218.7

[M+K]+

511.13314

215.7

[M+H-H2O]+

455.16724

202.3

[M+HCOO]-

517.16818

211.2

[M+CH3COO]-

531.18383

218.4

[M+Na-2H]-

493.14465

213.7

[M]+

472.16943

207.8

[M]-

472.17053

207.8

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

(11s)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11h-benzo[5,6]cyclohepta[1,2-b]pyridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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