PubChemLite - 5-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4ah-cyclopenta[b]pyran-3-yl)propyl]phenyl]pyridine-2-sulfonamide (C23H23N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4CCCC4OC3=O)O

InChI

InChI=1S/C23H23N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17-19,26-27H,2,4,7-8H2,1H3

InChIKey

MAULDQFOBJQODS-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-3-yl)propyl]phenyl]pyridine-2-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]+	454.14311	215.6
[M+Na]+	476.12505	223.9
[M-H]-	452.12855	221.8
[M+NH4]+	471.16965	222.5
[M+K]+	492.09899	217.5
[M+H-H2O]+	436.13309	201.2
[M+HCOO]-	498.13403	222.8
[M+CH3COO]-	512.14968	236.9
[M+Na-2H]-	474.11050	214.1
[M]+	453.13528	211.7
[M]-	453.13638	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14311

215.6

[M+Na]+

476.12505

223.9

[M-H]-

452.12855

221.8

[M+NH4]+

471.16965

222.5

[M+K]+

492.09899

217.5

[M+H-H2O]+

436.13309

201.2

[M+HCOO]-

498.13403

222.8

[M+CH3COO]-

512.14968

236.9

[M+Na-2H]-

474.11050

214.1

[M]+

453.13528

211.7

[M]-

453.13638

211.7

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

5-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4ah-cyclopenta[b]pyran-3-yl)propyl]phenyl]pyridine-2-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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