PubChemLite - Chembl16875 (C29H31NO7S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC(=CC=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C29H31NO7S/c1-36-28(32)20-9-7-11-22(17-20)38(34,35)30-21-10-6-8-19(16-21)25(18-14-15-18)26-27(31)23-12-4-2-3-5-13-24(23)37-29(26)33/h6-11,16-18,25,30-31H,2-5,12-15H2,1H3

InChIKey

WBZOUMUPXZAPEF-UHFFFAOYSA-N

Compound name

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

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]+	538.18938	176.0
[M+Na]+	560.17132	179.4
[M-H]-	536.17482	181.1
[M+NH4]+	555.21592	176.0
[M+K]+	576.14526	179.0
[M+H-H2O]+	520.17936	171.4
[M+HCOO]-	582.18030	180.6
[M+CH3COO]-	596.19595	249.5
[M+Na-2H]-	558.15677	175.0
[M]+	537.18155	178.0
[M]-	537.18265	178.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.18938

176.0

[M+Na]+

560.17132

179.4

[M-H]-

536.17482

181.1

[M+NH4]+

555.21592

176.0

[M+K]+

576.14526

179.0

[M+H-H2O]+

520.17936

171.4

[M+HCOO]-

582.18030

180.6

[M+CH3COO]-

596.19595

249.5

[M+Na-2H]-

558.15677

175.0

[M]+

537.18155

178.0

[M]-

537.18265

178.0

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

Chembl16875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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