CID 172054154

Schembl31731854

Structural Information

Molecular Formula
C22H29F3N2O2
SMILES
C[C@H]1C[C@@H]2CN(CC[C@]23N(C1=O)[C@H](CO3)C(C)C)CC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C22H29F3N2O2/c1-14(2)19-13-29-21-8-9-26(12-18(21)10-15(3)20(28)27(19)21)11-16-4-6-17(7-5-16)22(23,24)25/h4-7,14-15,18-19H,8-13H2,1-3H3/t15-,18+,19+,21+/m0/s1
InChIKey
GSUXPAOFLKNTSX-BQBKMSKFSA-N
Compound name
(3S,6S,7aR,11aR)-6-methyl-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-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

2
Patents

410.2181 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.22538 202.0
[M+Na]+ 433.20732 207.4
[M-H]- 409.21082 203.6
[M+NH4]+ 428.25192 213.8
[M+K]+ 449.18126 202.7
[M+H-H2O]+ 393.21536 190.4
[M+HCOO]- 455.21630 206.4
[M+CH3COO]- 469.23195 226.0
[M+Na-2H]- 431.19277 198.2
[M]+ 410.21755 194.8
[M]- 410.21865 194.8
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.