CID 135565932

Setrobuvir

Structural Information

Molecular Formula
C25H25FN4O6S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@H]5CC[C@H](C5)[C@@H]4N(C3=O)CC6=CC=C(C=C6)F)O
InChI
InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1
InChIKey
DEKOYVOWOVJMPM-RLHIPHHXSA-N
Compound name
N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

1757
Patents

560.11993 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.12721 222.5
[M+Na]+ 583.10915 230.8
[M-H]- 559.11265 225.2
[M+NH4]+ 578.15375 231.1
[M+K]+ 599.08309 224.4
[M+H-H2O]+ 543.11719 217.6
[M+HCOO]- 605.11813 221.8
[M+CH3COO]- 619.13378 227.7
[M+Na-2H]- 581.09460 224.5
[M]+ 560.11938 226.0
[M]- 560.12048 226.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe