PubChemLite - Mk-0429 (C23H29N5O4)

Structural Information

Molecular Formula

SMILES

COC1=NC=C(C=C1)[C@H](CC(=O)O)N2CCN(C2=O)CCCC3=NC4=C(CCCN4)C=C3

InChI

InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1

InChIKey

HGFOOLONGOBCMP-IBGZPJMESA-N

Compound name

(3S)-3-(6-methoxypyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic 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]+	440.22923	207.1
[M+Na]+	462.21117	217.0
[M+NH4]+	457.25577	210.1
[M+K]+	478.18511	214.1
[M-H]-	438.21467	207.6
[M+Na-2H]-	460.19662	209.6
[M]+	439.22140	208.1
[M]-	439.22250	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.22923

207.1

[M+Na]+

462.21117

217.0

[M+NH4]+

457.25577

210.1

[M+K]+

478.18511

214.1

[M-H]-

438.21467

207.6

[M+Na-2H]-

460.19662

209.6

[M]+

439.22140

208.1

[M]-

439.22250

208.1

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

Mk-0429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe