PubChemLite - Chembl80882 (C30H32FNO5S)

Structural Information

Molecular Formula

SMILES

C1CC1CC(CC2CC2)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC(=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)F)O

InChI

InChI=1S/C30H32FNO5S/c31-23-10-12-25(13-11-23)38(35,36)32-24-3-1-2-21(16-24)28(20-8-9-20)29-26(33)17-27(37-30(29)34)22(14-18-4-5-18)15-19-6-7-19/h1-3,10-13,16-20,22,28,32-33H,4-9,14-15H2

InChIKey

SLZNWUVSDZUVTO-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-4-fluorobenzenesulfonamide

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]+	538.20583	194.0
[M+Na]+	560.18777	193.9
[M-H]-	536.19127	203.6
[M+NH4]+	555.23237	184.7
[M+K]+	576.16171	194.0
[M+H-H2O]+	520.19581	188.6
[M+HCOO]-	582.19675	201.9
[M+CH3COO]-	596.21240	249.4
[M+Na-2H]-	558.17322	190.4
[M]+	537.19800	199.1
[M]-	537.19910	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.20583

194.0

[M+Na]+

560.18777

193.9

[M-H]-

536.19127

203.6

[M+NH4]+

555.23237

184.7

[M+K]+

576.16171

194.0

[M+H-H2O]+

520.19581

188.6

[M+HCOO]-

582.19675

201.9

[M+CH3COO]-

596.21240

249.4

[M+Na-2H]-

558.17322

190.4

[M]+

537.19800

199.1

[M]-

537.19910

199.1

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

Chembl80882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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