CID 172054534

Schembl31731831

Structural Information

Molecular Formula
C22H25F5N2O3
SMILES
CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)C(=O)C(C4=CC=C(C=C4)C(F)(F)F)(F)F
InChI
InChI=1S/C22H25F5N2O3/c1-13(2)17-12-32-20-9-10-28(11-16(20)7-8-18(30)29(17)20)19(31)21(23,24)14-3-5-15(6-4-14)22(25,26)27/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17-,20-/m1/s1
InChIKey
ORISKJABNMGNMR-MBOZVWFJSA-N
Compound name
(3S,7aR,11aR)-9-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.17853 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.18581 208.8
[M+Na]+ 483.16775 213.7
[M-H]- 459.17125 207.8
[M+NH4]+ 478.21235 218.0
[M+K]+ 499.14169 209.6
[M+H-H2O]+ 443.17579 196.5
[M+HCOO]- 505.17673 208.9
[M+CH3COO]- 519.19238 232.3
[M+Na-2H]- 481.15320 205.4
[M]+ 460.17798 198.7
[M]- 460.17908 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.