PubChemLite - Chembl279765 (C27H28FNO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)[C@@H](C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)F)O

InChI

InChI=1S/C27H28FNO5S/c28-19-12-14-21(15-13-19)35(32,33)29-20-7-5-6-18(16-20)24(17-10-11-17)25-26(30)22-8-3-1-2-4-9-23(22)34-27(25)31/h5-7,12-17,24,29-30H,1-4,8-11H2/t24-/m0/s1

InChIKey

VOYIDXNZKDVEDD-DEOSSOPVSA-N

Compound name

N-[3-[(S)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-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]+	498.17452	169.6
[M+Na]+	520.15646	173.8
[M-H]-	496.15996	174.4
[M+NH4]+	515.20106	170.5
[M+K]+	536.13040	172.7
[M+H-H2O]+	480.16450	164.7
[M+HCOO]-	542.16544	174.4
[M+CH3COO]-	556.18109	172.5
[M+Na-2H]-	518.14191	169.0
[M]+	497.16669	170.5
[M]-	497.16779	170.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.17452

169.6

[M+Na]+

520.15646

173.8

[M-H]-

496.15996

174.4

[M+NH4]+

515.20106

170.5

[M+K]+

536.13040

172.7

[M+H-H2O]+

480.16450

164.7

[M+HCOO]-

542.16544

174.4

[M+CH3COO]-

556.18109

172.5

[M+Na-2H]-

518.14191

169.0

[M]+

497.16669

170.5

[M]-

497.16779

170.5

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

Chembl279765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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