CID 137419776

Orn0829 hydrate

Structural Information

Molecular Formula
C23H22FN7O2
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

compound 2d structure
1
Annotation Hits

3
References

9
Patents

447.18192 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.18920 205.0
[M+Na]+ 470.17114 213.2
[M-H]- 446.17464 212.1
[M+NH4]+ 465.21574 205.5
[M+K]+ 486.14508 205.9
[M+H-H2O]+ 430.17918 189.8
[M+HCOO]- 492.18012 216.2
[M+CH3COO]- 506.19577 211.6
[M+Na-2H]- 468.15659 200.8
[M]+ 447.18137 204.2
[M]- 447.18247 204.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe