PubChemLite - Bdbm1185 (C28H33NO5S)

Structural Information

Molecular Formula

SMILES

CCCS(=O)(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C=C(OC3=O)C(CC)CC4=CC=CC=C4)O

InChI

InChI=1S/C28H33NO5S/c1-3-15-35(32,33)29-23-12-8-11-22(17-23)26(21-13-14-21)27-24(30)18-25(34-28(27)31)20(4-2)16-19-9-6-5-7-10-19/h5-12,17-18,20-21,26,29-30H,3-4,13-16H2,1-2H3

InChIKey

GTGPHAUFYVHIIY-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]propane-1-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]+	496.21523	207.7
[M+Na]+	518.19717	212.8
[M-H]-	494.20067	219.0
[M+NH4]+	513.24177	208.1
[M+K]+	534.17111	208.2
[M+H-H2O]+	478.20521	198.4
[M+HCOO]-	540.20615	221.2
[M+CH3COO]-	554.22180	240.5
[M+Na-2H]-	516.18262	207.7
[M]+	495.20740	214.9
[M]-	495.20850	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.21523

207.7

[M+Na]+

518.19717

212.8

[M-H]-

494.20067

219.0

[M+NH4]+

513.24177

208.1

[M+K]+

534.17111

208.2

[M+H-H2O]+

478.20521

198.4

[M+HCOO]-

540.20615

221.2

[M+CH3COO]-

554.22180

240.5

[M+Na-2H]-

516.18262

207.7

[M]+

495.20740

214.9

[M]-

495.20850

214.9

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

Bdbm1185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe