PubChemLite - Schembl7404267 (C25H33N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)N)O)CCC

InChI

InChI=1S/C25H33N3O5S/c1-4-12-25(13-5-2)15-21(29)23(24(30)33-25)20(6-3)17-8-7-9-19(14-17)28-34(31,32)22-11-10-18(26)16-27-22/h7-11,14,16,20,28-29H,4-6,12-13,15,26H2,1-3H3

InChIKey

FOKFSZVDQCHCLO-UHFFFAOYSA-N

Compound name

5-amino-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-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]+	488.22136	217.0
[M+Na]+	510.20330	221.1
[M-H]-	486.20680	223.3
[M+NH4]+	505.24790	222.2
[M+K]+	526.17724	216.8
[M+H-H2O]+	470.21134	207.3
[M+HCOO]-	532.21228	227.6
[M+CH3COO]-	546.22793	240.9
[M+Na-2H]-	508.18875	217.3
[M]+	487.21353	219.7
[M]-	487.21463	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.22136

217.0

[M+Na]+

510.20330

221.1

[M-H]-

486.20680

223.3

[M+NH4]+

505.24790

222.2

[M+K]+

526.17724

216.8

[M+H-H2O]+

470.21134

207.3

[M+HCOO]-

532.21228

227.6

[M+CH3COO]-

546.22793

240.9

[M+Na-2H]-

508.18875

217.3

[M]+

487.21353

219.7

[M]-

487.21463

219.7

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

Schembl7404267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe