PubChemLite - Mk-499 (C25H29N3O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)[C@@H]4CCC5=C(C4)C=CC(=C5)C#N)C[C@H]2O

InChI

InChI=1S/C25H29N3O4S/c1-33(30,31)27-20-5-7-24-22(14-20)23(29)15-25(32-24)8-10-28(11-9-25)21-6-4-18-12-17(16-26)2-3-19(18)13-21/h2-3,5,7,12,14,21,23,27,29H,4,6,8-11,13,15H2,1H3/t21-,23-/m1/s1

InChIKey

NIYGLRKUBPNXQS-FYYLOGMGSA-N

Compound name

N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide

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]+	468.19515	208.0
[M+Na]+	490.17709	218.4
[M+NH4]+	485.22169	212.8
[M+K]+	506.15103	205.4
[M-H]-	466.18059	206.1
[M+Na-2H]-	488.16254	210.4
[M]+	467.18732	208.7
[M]-	467.18842	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.19515

208.0

[M+Na]+

490.17709

218.4

[M+NH4]+

485.22169

212.8

[M+K]+

506.15103

205.4

[M-H]-

466.18059

206.1

[M+Na-2H]-

488.16254

210.4

[M]+

467.18732

208.7

[M]-

467.18842

208.7

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

Mk-499

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe