CID 172053909

Schembl30705148

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

344.19223 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19951 182.9
[M+Na]+ 367.18145 187.5
[M-H]- 343.18495 188.1
[M+NH4]+ 362.22605 198.0
[M+K]+ 383.15539 183.4
[M+H-H2O]+ 327.18949 174.5
[M+HCOO]- 389.19043 188.5
[M+CH3COO]- 403.20608 191.1
[M+Na-2H]- 365.16690 180.4
[M]+ 344.19168 179.5
[M]- 344.19278 179.5
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

patents stripe