PubChemLite - Chembl4647601 (C24H23N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4=C(CCCC4)OC3=O)O

InChI

InChI=1S/C24H23N3O5S/c1-2-18(22-23(28)19-8-3-4-9-20(19)32-24(22)29)16-6-5-7-17(12-16)27-33(30,31)21-11-10-15(13-25)14-26-21/h5-7,10-12,14,18,27-28H,2-4,8-9H2,1H3

InChIKey

SEVMPYOOGNYJBJ-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8-tetrahydrochromen-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]+	466.14311	219.5
[M+Na]+	488.12505	227.9
[M-H]-	464.12855	225.2
[M+NH4]+	483.16965	223.9
[M+K]+	504.09899	221.2
[M+H-H2O]+	448.13309	203.3
[M+HCOO]-	510.13403	226.6
[M+CH3COO]-	524.14968	239.6
[M+Na-2H]-	486.11050	220.2
[M]+	465.13528	215.7
[M]-	465.13638	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.14311

219.5

[M+Na]+

488.12505

227.9

[M-H]-

464.12855

225.2

[M+NH4]+

483.16965

223.9

[M+K]+

504.09899

221.2

[M+H-H2O]+

448.13309

203.3

[M+HCOO]-

510.13403

226.6

[M+CH3COO]-

524.14968

239.6

[M+Na-2H]-

486.11050

220.2

[M]+

465.13528

215.7

[M]-

465.13638

215.7

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

Chembl4647601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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