PubChemLite - 5-cyano-n-[3-[1-(4a,5,6,7,8,8a)-hexahydro-4-hydroxy-2-oxo-4ah-cyclohexa[b]pyran-3-yl)propyl]phenyl]-2-pyridinesulfonamide (C25H25N3O5S)

Structural Information

Molecular Formula

SMILES

C1CCC2C(C1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=NC=C(C=C5)C#N)O

InChI

InChI=1S/C25H25N3O5S/c26-13-15-8-11-21(27-14-15)34(31,32)28-18-5-3-4-17(12-18)22(16-9-10-16)23-24(29)19-6-1-2-7-20(19)33-25(23)30/h3-5,8,11-12,14,16,19-20,22,28-29H,1-2,6-7,9-10H2

InChIKey

FXXKFFBPSMUZFZ-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methyl]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]+	480.15878	210.7
[M+Na]+	502.14072	222.7
[M-H]-	478.14422	220.0
[M+NH4]+	497.18532	212.3
[M+K]+	518.11466	213.0
[M+H-H2O]+	462.14876	198.6
[M+HCOO]-	524.14970	217.8
[M+CH3COO]-	538.16535	216.9
[M+Na-2H]-	500.12617	212.4
[M]+	479.15095	208.2
[M]-	479.15205	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.15878

210.7

[M+Na]+

502.14072

222.7

[M-H]-

478.14422

220.0

[M+NH4]+

497.18532

212.3

[M+K]+

518.11466

213.0

[M+H-H2O]+

462.14876

198.6

[M+HCOO]-

524.14970

217.8

[M+CH3COO]-

538.16535

216.9

[M+Na-2H]-

500.12617

212.4

[M]+

479.15095

208.2

[M]-

479.15205

208.2

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-(4a,5,6,7,8,8a)-hexahydro-4-hydroxy-2-oxo-4ah-cyclohexa[b]pyran-3-yl)propyl]phenyl]-2-pyridinesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe