PubChemLite - Chembl16572 (C27H30FNO5S)

Structural Information

Molecular Formula

SMILES

CC(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)F)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C27H30FNO5S/c1-17(2)24(25-26(30)22-10-5-3-4-6-11-23(22)34-27(25)31)18-8-7-9-20(16-18)29-35(32,33)21-14-12-19(28)13-15-21/h7-9,12-17,24,29-30H,3-6,10-11H2,1-2H3

InChIKey

FDBMQZFGLNMCLV-UHFFFAOYSA-N

Compound name

4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]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]+	500.19014	188.1
[M+Na]+	522.17208	191.5
[M-H]-	498.17558	191.5
[M+NH4]+	517.21668	190.6
[M+K]+	538.14602	190.4
[M+H-H2O]+	482.18012	182.4
[M+HCOO]-	544.18106	191.6
[M+CH3COO]-	558.19671	247.0
[M+Na-2H]-	520.15753	185.3
[M]+	499.18231	187.8
[M]-	499.18341	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.19014

188.1

[M+Na]+

522.17208

191.5

[M-H]-

498.17558

191.5

[M+NH4]+

517.21668

190.6

[M+K]+

538.14602

190.4

[M+H-H2O]+

482.18012

182.4

[M+HCOO]-

544.18106

191.6

[M+CH3COO]-

558.19671

247.0

[M+Na-2H]-

520.15753

185.3

[M]+

499.18231

187.8

[M]-

499.18341

187.8

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

Chembl16572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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