PubChemLite - Chembl359302 (C23H29N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C23H29N5O4S/c1-23(2,3)32-20-6-5-9-24-21(20)27-10-12-28(13-11-27)22(29)19-15-16-14-17(26-33(4,30)31)7-8-18(16)25-19/h5-9,14-15,25-26H,10-13H2,1-4H3

InChIKey

XLCNBNIFSKJQLL-UHFFFAOYSA-N

Compound name

N-[2-[4-[3-[(2-methylpropan-2-yl)oxy]pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

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]+	472.20131	213.5
[M+Na]+	494.18325	219.4
[M-H]-	470.18675	217.8
[M+NH4]+	489.22785	218.2
[M+K]+	510.15719	213.6
[M+H-H2O]+	454.19129	204.2
[M+HCOO]-	516.19223	220.3
[M+CH3COO]-	530.20788	231.7
[M+Na-2H]-	492.16870	215.2
[M]+	471.19348	215.0
[M]-	471.19458	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.20131

213.5

[M+Na]+

494.18325

219.4

[M-H]-

470.18675

217.8

[M+NH4]+

489.22785

218.2

[M+K]+

510.15719

213.6

[M+H-H2O]+

454.19129

204.2

[M+HCOO]-

516.19223

220.3

[M+CH3COO]-

530.20788

231.7

[M+Na-2H]-

492.16870

215.2

[M]+

471.19348

215.0

[M]-

471.19458

215.0

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

Chembl359302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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