PubChemLite - Chembl16413 (C27H27Cl2NO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC(=CC(=C5)Cl)Cl)O

InChI

InChI=1S/C27H27Cl2NO5S/c28-18-13-19(29)15-21(14-18)36(33,34)30-20-7-5-6-17(12-20)24(16-10-11-16)25-26(31)22-8-3-1-2-4-9-23(22)35-27(25)32/h5-7,12-16,24,30-31H,1-4,8-11H2

InChIKey

IYROTWQUIZGCJY-UHFFFAOYSA-N

Compound name

3,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide

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]+	548.10598	177.4
[M+Na]+	570.08792	182.0
[M-H]-	546.09142	182.5
[M+NH4]+	565.13252	178.2
[M+K]+	586.06186	180.5
[M+H-H2O]+	530.09596	173.5
[M+HCOO]-	592.09690	178.6
[M+CH3COO]-	606.11255	179.9
[M+Na-2H]-	568.07337	175.9
[M]+	547.09815	180.4
[M]-	547.09925	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.10598

177.4

[M+Na]+

570.08792

182.0

[M-H]-

546.09142

182.5

[M+NH4]+

565.13252

178.2

[M+K]+

586.06186

180.5

[M+H-H2O]+

530.09596

173.5

[M+HCOO]-

592.09690

178.6

[M+CH3COO]-

606.11255

179.9

[M+Na-2H]-

568.07337

175.9

[M]+

547.09815

180.4

[M]-

547.09925

180.4

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

Chembl16413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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