PubChemLite - 4-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,5-dipropyl-3-furyl)-3-methyl-butyl]phenyl]benzenesulfonamide (C28H34N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(C(=C(C(=O)O1)C(CC(C)C)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)O)CCC

InChI

InChI=1S/C28H34N2O5S/c1-5-14-28(15-6-2)26(31)25(27(32)35-28)24(16-19(3)4)21-8-7-9-22(17-21)30-36(33,34)23-12-10-20(18-29)11-13-23/h7-13,17,19,24,30-31H,5-6,14-16H2,1-4H3

InChIKey

PPPHIZFKTVQZCQ-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-3-methylbutyl]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]+	511.22612	234.0
[M+Na]+	533.20806	241.4
[M-H]-	509.21156	241.0
[M+NH4]+	528.25266	241.2
[M+K]+	549.18200	235.5
[M+H-H2O]+	493.21610	220.1
[M+HCOO]-	555.21704	242.8
[M+CH3COO]-	569.23269	248.8
[M+Na-2H]-	531.19351	229.8
[M]+	510.21829	234.5
[M]-	510.21939	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.22612

234.0

[M+Na]+

533.20806

241.4

[M-H]-

509.21156

241.0

[M+NH4]+

528.25266

241.2

[M+K]+

549.18200

235.5

[M+H-H2O]+

493.21610

220.1

[M+HCOO]-

555.21704

242.8

[M+CH3COO]-

569.23269

248.8

[M+Na-2H]-

531.19351

229.8

[M]+

510.21829

234.5

[M]-

510.21939

234.5

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

4-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,5-dipropyl-3-furyl)-3-methyl-butyl]phenyl]benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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