PubChemLite - Bdbm1504 (C28H30N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H30N2O5S/c1-18(2)25(26-27(31)23-10-5-3-4-6-11-24(23)35-28(26)32)20-8-7-9-21(16-20)30-36(33,34)22-14-12-19(17-29)13-15-22/h7-9,12-16,18,25,30-31H,3-6,10-11H2,1-2H3

InChIKey

IEBXGLCCSIIGCP-UHFFFAOYSA-N

Compound name

4-cyano-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]+	507.19481	192.3
[M+Na]+	529.17675	196.8
[M-H]-	505.18025	195.3
[M+NH4]+	524.22135	194.3
[M+K]+	545.15069	194.5
[M+H-H2O]+	489.18479	184.5
[M+HCOO]-	551.18573	194.9
[M+CH3COO]-	565.20138	250.3
[M+Na-2H]-	527.16220	189.1
[M]+	506.18698	190.1
[M]-	506.18808	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.19481

192.3

[M+Na]+

529.17675

196.8

[M-H]-

505.18025

195.3

[M+NH4]+

524.22135

194.3

[M+K]+

545.15069

194.5

[M+H-H2O]+

489.18479

184.5

[M+HCOO]-

551.18573

194.9

[M+CH3COO]-

565.20138

250.3

[M+Na-2H]-

527.16220

189.1

[M]+

506.18698

190.1

[M]-

506.18808

190.1

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

Bdbm1504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe