PubChemLite - 5-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]pyridine-2-sulfonamide (C26H27N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C26H27N3O5S/c1-2-20(24-25(30)21-10-5-3-4-6-11-22(21)34-26(24)31)18-8-7-9-19(14-18)29-35(32,33)23-13-12-17(15-27)16-28-23/h7-9,12-14,16,20,29-30H,2-6,10-11H2,1H3

InChIKey

AVXGIDDIQMMBBF-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[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]+	494.17442	188.0
[M+Na]+	516.15636	192.8
[M-H]-	492.15986	190.5
[M+NH4]+	511.20096	189.7
[M+K]+	532.13030	190.5
[M+H-H2O]+	476.16440	179.9
[M+HCOO]-	538.16534	190.7
[M+CH3COO]-	552.18099	189.3
[M+Na-2H]-	514.14181	185.7
[M]+	493.16659	185.9
[M]-	493.16769	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17442

188.0

[M+Na]+

516.15636

192.8

[M-H]-

492.15986

190.5

[M+NH4]+

511.20096

189.7

[M+K]+

532.13030

190.5

[M+H-H2O]+

476.16440

179.9

[M+HCOO]-

538.16534

190.7

[M+CH3COO]-

552.18099

189.3

[M+Na-2H]-

514.14181

185.7

[M]+

493.16659

185.9

[M]-

493.16769

185.9

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-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]pyridine-2-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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