PubChemLite - Mk-0359 (C31H29N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=N1)/C(=C/C2=CC(=CC=C2)C3=C4C(=CC(=C3)C(C)(C)S(=O)(=O)C)C=CC=N4)/C5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3/b28-17+

InChIKey

YYGZHVJDHMMABU-OGLMXYFKSA-N

Compound name

3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-1,2,4-oxadiazole

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]+	588.16213	243.2
[M+Na]+	610.14407	252.3
[M-H]-	586.14757	254.1
[M+NH4]+	605.18867	244.3
[M+K]+	626.11801	246.2
[M+H-H2O]+	570.15211	234.0
[M+HCOO]-	632.15305	248.2
[M+CH3COO]-	646.16870	250.6
[M+Na-2H]-	608.12952	245.9
[M]+	587.15430	251.1
[M]-	587.15540	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.16213

243.2

[M+Na]+

610.14407

252.3

[M-H]-

586.14757

254.1

[M+NH4]+

605.18867

244.3

[M+K]+

626.11801

246.2

[M+H-H2O]+

570.15211

234.0

[M+HCOO]-

632.15305

248.2

[M+CH3COO]-

646.16870

250.6

[M+Na-2H]-

608.12952

245.9

[M]+

587.15430

251.1

[M]-

587.15540

251.1

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

Mk-0359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe