PubChemLite - Chembl16351 (C27H28INO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)I)O

InChI

InChI=1S/C27H28INO5S/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

InChIKey

JJHCZAFDTIAEEP-UHFFFAOYSA-N

Compound name

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

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]+	606.08058	175.3
[M+Na]+	628.06252	176.3
[M-H]-	604.06602	177.3
[M+NH4]+	623.10712	174.4
[M+K]+	644.03646	177.7
[M+H-H2O]+	588.07056	169.3
[M+HCOO]-	650.07150	178.4
[M+CH3COO]-	664.08715	176.2
[M+Na-2H]-	626.04797	170.0
[M]+	605.07275	175.2
[M]-	605.07385	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.08058

175.3

[M+Na]+

628.06252

176.3

[M-H]-

604.06602

177.3

[M+NH4]+

623.10712

174.4

[M+K]+

644.03646

177.7

[M+H-H2O]+

588.07056

169.3

[M+HCOO]-

650.07150

178.4

[M+CH3COO]-

664.08715

176.2

[M+Na-2H]-

626.04797

170.0

[M]+

605.07275

175.2

[M]-

605.07385

175.2

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

Chembl16351

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe