PubChemLite - Chembl16666 (C31H34N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=CC3=C2N=CC=C3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C31H34N2O5S/c1-20(2)18-25(28-30(34)24-14-5-3-4-6-15-26(24)38-31(28)35)22-11-7-13-23(19-22)33-39(36,37)27-16-8-10-21-12-9-17-32-29(21)27/h7-13,16-17,19-20,25,33-34H,3-6,14-15,18H2,1-2H3

InChIKey

NFHZJXYEEPTVBN-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide

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]+	547.22618	195.6
[M+Na]+	569.20812	198.5
[M-H]-	545.21162	199.0
[M+NH4]+	564.25272	196.8
[M+K]+	585.18206	197.1
[M+H-H2O]+	529.21616	189.5
[M+HCOO]-	591.21710	198.0
[M+CH3COO]-	605.23275	196.6
[M+Na-2H]-	567.19357	193.4
[M]+	546.21835	195.7
[M]-	546.21945	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.22618

195.6

[M+Na]+

569.20812

198.5

[M-H]-

545.21162

199.0

[M+NH4]+

564.25272

196.8

[M+K]+

585.18206

197.1

[M+H-H2O]+

529.21616

189.5

[M+HCOO]-

591.21710

198.0

[M+CH3COO]-

605.23275

196.6

[M+Na-2H]-

567.19357

193.4

[M]+

546.21835

195.7

[M]-

546.21945

195.7

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

Chembl16666

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe