PubChemLite - Min-117 (C25H25Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)C2=CC3=C(O2)C=CC=C3OC[C@H](CN4CCC(CC4)C5=CC(=C(C=C5)Cl)Cl)O

InChI

InChI=1S/C25H25Cl2N3O4/c1-15-28-29-25(33-15)24-12-19-22(3-2-4-23(19)34-24)32-14-18(31)13-30-9-7-16(8-10-30)17-5-6-20(26)21(27)11-17/h2-6,11-12,16,18,31H,7-10,13-14H2,1H3/t18-/m0/s1

InChIKey

XIYDIPLATGRHEC-SFHVURJKSA-N

Compound name

(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

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]+	502.12950	216.8
[M+Na]+	524.11144	233.1
[M+NH4]+	519.15604	223.3
[M+K]+	540.08538	228.6
[M-H]-	500.11494	224.9
[M+Na-2H]-	522.09689	222.6
[M]+	501.12167	222.1
[M]-	501.12277	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.12950

216.8

[M+Na]+

524.11144

233.1

[M+NH4]+

519.15604

223.3

[M+K]+

540.08538

228.6

[M-H]-

500.11494

224.9

[M+Na-2H]-

522.09689

222.6

[M]+

501.12167

222.1

[M]-

501.12277

222.1

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

Min-117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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