PubChemLite - 3-[3-chloro-5-(5-{[(1s)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol (C23H22ClN3O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=CC=C1)NC2=NC=C3C(=C2)C(=NO3)C4=CC(=CC(=C4)CCCO)Cl

InChI

InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1

InChIKey

MMGKIHLBFPJYJL-HNNXBMFYSA-N

Compound name

3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[5,4-c]pyridin-3-yl]phenyl]propan-1-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]+	408.14733	198.5
[M+Na]+	430.12927	207.2
[M-H]-	406.13277	206.1
[M+NH4]+	425.17387	207.6
[M+K]+	446.10321	200.2
[M+H-H2O]+	390.13731	188.1
[M+HCOO]-	452.13825	213.4
[M+CH3COO]-	466.15390	207.8
[M+Na-2H]-	428.11472	201.1
[M]+	407.13950	204.1
[M]-	407.14060	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.14733

198.5

[M+Na]+

430.12927

207.2

[M-H]-

406.13277

206.1

[M+NH4]+

425.17387

207.6

[M+K]+

446.10321

200.2

[M+H-H2O]+

390.13731

188.1

[M+HCOO]-

452.13825

213.4

[M+CH3COO]-

466.15390

207.8

[M+Na-2H]-

428.11472

201.1

[M]+

407.13950

204.1

[M]-

407.14060

204.1

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

3-[3-chloro-5-(5-{[(1s)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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