PubChemLite - Chembl357507 (C26H27N5O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)OCC5=CC=CC=C5

InChI

InChI=1S/C26H27N5O4S/c1-36(33,34)29-21-9-10-22-20(16-21)17-23(28-22)26(32)31-14-12-30(13-15-31)25-24(8-5-11-27-25)35-18-19-6-3-2-4-7-19/h2-11,16-17,28-29H,12-15,18H2,1H3

InChIKey

YKYOARBNJJLROV-UHFFFAOYSA-N

Compound name

N-[2-[4-(3-phenylmethoxypyridin-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]+	506.18566	217.1
[M+Na]+	528.16760	222.6
[M-H]-	504.17110	224.1
[M+NH4]+	523.21220	219.5
[M+K]+	544.14154	215.2
[M+H-H2O]+	488.17564	205.9
[M+HCOO]-	550.17658	225.7
[M+CH3COO]-	564.19223	222.6
[M+Na-2H]-	526.15305	218.6
[M]+	505.17783	217.4
[M]-	505.17893	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18566

217.1

[M+Na]+

528.16760

222.6

[M-H]-

504.17110

224.1

[M+NH4]+

523.21220

219.5

[M+K]+

544.14154

215.2

[M+H-H2O]+

488.17564

205.9

[M+HCOO]-

550.17658

225.7

[M+CH3COO]-

564.19223

222.6

[M+Na-2H]-

526.15305

218.6

[M]+

505.17783

217.4

[M]-

505.17893

217.4

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

Chembl357507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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