PubChemLite - Relacatib (C27H32N4O6S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H](C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1

InChIKey

BWYBBMQLUKXECQ-GIVPXCGWSA-N

Compound name

N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

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]+	541.21158	229.2
[M+Na]+	563.19352	230.4
[M-H]-	539.19702	238.4
[M+NH4]+	558.23812	231.8
[M+K]+	579.16746	233.9
[M+H-H2O]+	523.20156	220.0
[M+HCOO]-	585.20250	238.1
[M+CH3COO]-	599.21815	248.6
[M+Na-2H]-	561.17897	226.9
[M]+	540.20375	229.7
[M]-	540.20485	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.21158

229.2

[M+Na]+

563.19352

230.4

[M-H]-

539.19702

238.4

[M+NH4]+

558.23812

231.8

[M+K]+

579.16746

233.9

[M+H-H2O]+

523.20156

220.0

[M+HCOO]-

585.20250

238.1

[M+CH3COO]-

599.21815

248.6

[M+Na-2H]-

561.17897

226.9

[M]+

540.20375

229.7

[M]-

540.20485

229.7

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

Relacatib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe