PubChemLite - Bdbm1175 (C24H29N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(CC)C1=CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CN(C=N4)C)O

InChI

InChI=1S/C24H29N3O5S/c1-4-15(5-2)20-12-19(28)23(24(29)32-20)22(16-9-10-16)17-7-6-8-18(11-17)26-33(30,31)21-13-27(3)14-25-21/h6-8,11-16,22,26,28H,4-5,9-10H2,1-3H3

InChIKey

RITIXPBLKVIIFG-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-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]+	472.19008	206.3
[M+Na]+	494.17202	214.0
[M-H]-	470.17552	216.7
[M+NH4]+	489.21662	207.3
[M+K]+	510.14596	208.6
[M+H-H2O]+	454.18006	198.3
[M+HCOO]-	516.18100	219.2
[M+CH3COO]-	530.19665	235.4
[M+Na-2H]-	492.15747	204.5
[M]+	471.18225	214.5
[M]-	471.18335	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.19008

206.3

[M+Na]+

494.17202

214.0

[M-H]-

470.17552

216.7

[M+NH4]+

489.21662

207.3

[M+K]+

510.14596

208.6

[M+H-H2O]+

454.18006

198.3

[M+HCOO]-

516.18100

219.2

[M+CH3COO]-

530.19665

235.4

[M+Na-2H]-

492.15747

204.5

[M]+

471.18225

214.5

[M]-

471.18335

214.5

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

Bdbm1175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe