CID 169502009

7-hydroxyefavirenz-sulfate

Structural Information

Molecular Formula
C14H9ClF3NO6S
SMILES
C1CC1C#C[C@]2(C3=CC(=C(C=C3NC(=O)O2)OS(=O)(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NO6S/c15-9-5-8-10(6-11(9)25-26(21,22)23)19-12(20)24-13(8,14(16,17)18)4-3-7-1-2-7/h5-7H,1-2H2,(H,19,20)(H,21,22,23)/t13-/m0/s1
InChIKey
NNCGYTHZYLKEEF-ZDUSSCGKSA-N
Compound name
[(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.97913 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.98641 184.2
[M+Na]+ 433.96835 192.3
[M+NH4]+ 429.01295 185.4
[M+K]+ 449.94229 185.0
[M-H]- 409.97185 178.5
[M+Na-2H]- 431.95380 184.7
[M]+ 410.97858 184.2
[M]- 410.97968 184.2
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.