CID 11633038

Nivocasan

Structural Information

Molecular Formula
C21H22FN3O5
SMILES
CC(C)[C@]1(CC(=NO1)C2=NC=CC3=CC=CC=C32)C(=O)N[C@H]4CC(=O)O[C@@]4(CF)O
InChI
InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1
InChIKey
VYFGDLGHHBUDTQ-ZLGUVYLKSA-N
Compound name
(5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

863
Patents

415.15436 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.16164 193.6
[M+Na]+ 438.14358 200.5
[M-H]- 414.14708 200.9
[M+NH4]+ 433.18818 205.6
[M+K]+ 454.11752 198.9
[M+H-H2O]+ 398.15162 185.4
[M+HCOO]- 460.15256 207.2
[M+CH3COO]- 474.16821 202.6
[M+Na-2H]- 436.12903 193.5
[M]+ 415.15381 194.5
[M]- 415.15491 194.5
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