PubChemLite - Orn0829 hydrate (C23H22FN7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3CCCO[C@H]3CN4C=CC(=N4)C5=NC=C(C=C5)F

InChI

InChI=1S/C23H22FN7O2/c1-16-3-6-21(31-26-8-9-27-31)18(13-16)23(32)30-10-2-12-33-22(30)15-29-11-7-20(28-29)19-5-4-17(24)14-25-19/h3-9,11,13-14,22H,2,10,12,15H2,1H3/t22-/m0/s1

InChIKey

AEZZJXJIJFSUEM-QFIPXVFZSA-N

Compound name

[(2S)-2-[[3-(5-fluoropyridin-2-yl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

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]+	448.18920	204.3
[M+Na]+	470.17114	219.2
[M+NH4]+	465.21574	207.7
[M+K]+	486.14508	216.9
[M-H]-	446.17464	209.1
[M+Na-2H]-	468.15659	212.9
[M]+	447.18137	207.6
[M]-	447.18247	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18920

204.3

[M+Na]+

470.17114

219.2

[M+NH4]+

465.21574

207.7

[M+K]+

486.14508

216.9

[M-H]-

446.17464

209.1

[M+Na-2H]-

468.15659

212.9

[M]+

447.18137

207.6

[M]-

447.18247

207.6

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

Orn0829 hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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