PubChemLite - 162169-82-6 (C32H30N2O5S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C#N)O

InChI

InChI=1S/C32H30N2O5S/c1-2-23(17-21-7-4-3-5-8-21)29-19-28(35)31(32(36)39-29)30(24-13-14-24)25-9-6-10-26(18-25)34-40(37,38)27-15-11-22(20-33)12-16-27/h3-12,15-16,18-19,23-24,30,34-35H,2,13-14,17H2,1H3

InChIKey

OCXOYYFOGHBUKE-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]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]+	555.19484	232.1
[M+Na]+	577.17678	244.1
[M-H]-	553.18028	244.4
[M+NH4]+	572.22138	231.1
[M+K]+	593.15072	234.4
[M+H-H2O]+	537.18482	218.7
[M+HCOO]-	599.18576	243.7
[M+CH3COO]-	613.20141	254.9
[M+Na-2H]-	575.16223	231.8
[M]+	554.18701	233.5
[M]-	554.18811	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.19484

232.1

[M+Na]+

577.17678

244.1

[M-H]-

553.18028

244.4

[M+NH4]+

572.22138

231.1

[M+K]+

593.15072

234.4

[M+H-H2O]+

537.18482

218.7

[M+HCOO]-

599.18576

243.7

[M+CH3COO]-

613.20141

254.9

[M+Na-2H]-

575.16223

231.8

[M]+

554.18701

233.5

[M]-

554.18811

233.5

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

162169-82-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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