PubChemLite - Mk-6892 (C19H22N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1=NC(=NO1)C2=NC=C(C=C2)O)C(=O)NC3=C(CCCC3)C(=O)O

InChI

InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)

InChIKey

CJHXBFSJXDUJHP-UHFFFAOYSA-N

Compound name

2-[[3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoyl]amino]cyclohexene-1-carboxylic acid

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]+	387.16631	189.9
[M+Na]+	409.14825	194.0
[M-H]-	385.15175	194.0
[M+NH4]+	404.19285	195.3
[M+K]+	425.12219	191.5
[M+H-H2O]+	369.15629	180.2
[M+HCOO]-	431.15723	202.7
[M+CH3COO]-	445.17288	216.5
[M+Na-2H]-	407.13370	190.7
[M]+	386.15848	188.9
[M]-	386.15958	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.16631

189.9

[M+Na]+

409.14825

194.0

[M-H]-

385.15175

194.0

[M+NH4]+

404.19285

195.3

[M+K]+

425.12219

191.5

[M+H-H2O]+

369.15629

180.2

[M+HCOO]-

431.15723

202.7

[M+CH3COO]-

445.17288

216.5

[M+Na-2H]-

407.13370

190.7

[M]+

386.15848

188.9

[M]-

386.15958

188.9

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

Mk-6892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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