PubChemLite - Chembl131064 (C28H29FO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC(=C4)CS(=O)(=O)C5=CC=C(C=C5)F)O

InChI

InChI=1S/C28H29FO5S/c29-21-12-14-22(15-13-21)35(32,33)17-18-6-5-7-20(16-18)25(19-10-11-19)26-27(30)23-8-3-1-2-4-9-24(23)34-28(26)31/h5-7,12-16,19,25,30H,1-4,8-11,17H2

InChIKey

BBCYXBCXEQADSJ-UHFFFAOYSA-N

Compound name

3-[cyclopropyl-[3-[(4-fluorophenyl)sulfonylmethyl]phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

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]+	497.17925	171.2
[M+Na]+	519.16119	175.6
[M-H]-	495.16469	176.0
[M+NH4]+	514.20579	172.2
[M+K]+	535.13513	174.5
[M+H-H2O]+	479.16923	166.2
[M+HCOO]-	541.17017	175.4
[M+CH3COO]-	555.18582	174.1
[M+Na-2H]-	517.14664	169.9
[M]+	496.17142	172.3
[M]-	496.17252	172.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.17925

171.2

[M+Na]+

519.16119

175.6

[M-H]-

495.16469

176.0

[M+NH4]+

514.20579

172.2

[M+K]+

535.13513

174.5

[M+H-H2O]+

479.16923

166.2

[M+HCOO]-

541.17017

175.4

[M+CH3COO]-

555.18582

174.1

[M+Na-2H]-

517.14664

169.9

[M]+

496.17142

172.3

[M]-

496.17252

172.3

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

Chembl131064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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