CID 172053883

(3s,7ar,11ar)-9-benzyl-3-isopropyl-2,3,6,7,7a,8,10,11-octahydrothiazolo[2,3-j][1,6]naphthyridin-5-one

Structural Information

Molecular Formula
C20H28N2OS
SMILES
CC(C)[C@H]1CS[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C20H28N2OS/c1-15(2)18-14-24-20-10-11-21(12-16-6-4-3-5-7-16)13-17(20)8-9-19(23)22(18)20/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18-,20-/m1/s1
InChIKey
ZALXHVUMLKVPFL-QWFCFKBJSA-N
Compound name
(3S,7aR,11aR)-9-benzyl-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]thiazolo[2,3-j][1,6]naphthyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.19223 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19951 183.7
[M+Na]+ 367.18145 188.0
[M-H]- 343.18495 188.2
[M+NH4]+ 362.22605 200.0
[M+K]+ 383.15539 182.9
[M+H-H2O]+ 327.18949 175.1
[M+HCOO]- 389.19043 190.0
[M+CH3COO]- 403.20608 191.7
[M+Na-2H]- 365.16690 180.8
[M]+ 344.19168 179.8
[M]- 344.19278 179.8
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.