CID 172054183

Schembl31731865

Structural Information

Molecular Formula
C20H25F3N2O4S
SMILES
CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C20H25F3N2O4S/c1-13(2)17-12-29-19-9-10-24(11-15(19)5-8-18(26)25(17)19)30(27,28)16-6-3-14(4-7-16)20(21,22)23/h3-4,6-7,13,15,17H,5,8-12H2,1-2H3/t15-,17-,19-/m1/s1
InChIKey
QIFPKABIFZNWIS-SZVBFZGTSA-N
Compound name
(3S,7aR,11aR)-3-propan-2-yl-9-[4-(trifluoromethyl)phenyl]sulfonyl-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

446.1487 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15598 201.5
[M+Na]+ 469.13792 207.3
[M-H]- 445.14142 203.2
[M+NH4]+ 464.18252 212.2
[M+K]+ 485.11186 204.1
[M+H-H2O]+ 429.14596 192.3
[M+HCOO]- 491.14690 201.6
[M+CH3COO]- 505.16255 226.0
[M+Na-2H]- 467.12337 200.8
[M]+ 446.14815 197.5
[M]- 446.14925 197.5
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

No patent data available for this compound.