PubChemLite - 74406-04-5 (C21H26N4O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=C(C=CC(=C1)C(CN2CCC(CC2)N3C4=CC=CC=C4NC3=O)O)O

InChI

InChI=1S/C21H26N4O5S/c1-31(29,30)23-17-12-14(6-7-19(17)26)20(27)13-24-10-8-15(9-11-24)25-18-5-3-2-4-16(18)22-21(25)28/h2-7,12,15,20,23,26-27H,8-11,13H2,1H3,(H,22,28)

InChIKey

CSWUMOIDNZVRIU-UHFFFAOYSA-N

Compound name

N-[2-hydroxy-5-[1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]phenyl]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]+	447.16966	201.8
[M+Na]+	469.15160	207.7
[M-H]-	445.15510	205.0
[M+NH4]+	464.19620	207.4
[M+K]+	485.12554	201.2
[M+H-H2O]+	429.15964	193.5
[M+HCOO]-	491.16058	209.3
[M+CH3COO]-	505.17623	223.7
[M+Na-2H]-	467.13705	202.2
[M]+	446.16183	201.3
[M]-	446.16293	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.16966

201.8

[M+Na]+

469.15160

207.7

[M-H]-

445.15510

205.0

[M+NH4]+

464.19620

207.4

[M+K]+

485.12554

201.2

[M+H-H2O]+

429.15964

193.5

[M+HCOO]-

491.16058

209.3

[M+CH3COO]-

505.17623

223.7

[M+Na-2H]-

467.13705

202.2

[M]+

446.16183

201.3

[M]-

446.16293

201.3

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

74406-04-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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