PubChemLite - Acyclic inhibitor 25 (C28H42N2O7S)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C1=CC=C(C=C1)OC)O)NC(=O)C2=C(C(=CC=C2)O)O

InChI

InChI=1S/C28H42N2O7S/c1-5-6-7-8-9-12-24(29-28(34)23-11-10-13-25(31)27(23)33)26(32)19-30(18-20(2)3)38(35,36)22-16-14-21(37-4)15-17-22/h10-11,13-17,20,24,26,31-33H,5-9,12,18-19H2,1-4H3,(H,29,34)/t24-,26+/m0/s1

InChIKey

DQTCQXLIENZJSL-AZGAKELHSA-N

Compound name

2,3-dihydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]decan-3-yl]benzamide

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]+	551.27858	231.6
[M+Na]+	573.26052	229.5
[M-H]-	549.26402	233.1
[M+NH4]+	568.30512	233.7
[M+K]+	589.23446	227.3
[M+H-H2O]+	533.26856	222.0
[M+HCOO]-	595.26950	240.1
[M+CH3COO]-	609.28515	252.7
[M+Na-2H]-	571.24597	226.1
[M]+	550.27075	237.7
[M]-	550.27185	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.27858

231.6

[M+Na]+

573.26052

229.5

[M-H]-

549.26402

233.1

[M+NH4]+

568.30512

233.7

[M+K]+

589.23446

227.3

[M+H-H2O]+

533.26856

222.0

[M+HCOO]-

595.26950

240.1

[M+CH3COO]-

609.28515

252.7

[M+Na-2H]-

571.24597

226.1

[M]+

550.27075

237.7

[M]-

550.27185

237.7

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

Acyclic inhibitor 25

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe