CID 169502041

8-hydroxyefavirenz-glucuronide

Structural Information

Molecular Formula
C20H17ClF3NO9
SMILES
C1CC1C#C[C@]2(C3=C(C(=CC(=C3)Cl)OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C20H17ClF3NO9/c21-8-5-9-11(25-18(31)34-19(9,20(22,23)24)4-3-7-1-2-7)10(6-8)32-17-14(28)12(26)13(27)15(33-17)16(29)30/h5-7,12-15,17,26-28H,1-2H2,(H,25,31)(H,29,30)/t12?,13?,14?,15?,17?,19-/m0/s1
InChIKey
OURIKXWHMJZDHE-JGUZVMMMSA-N
Compound name
6-[[(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-8-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

507.05438 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.06166 191.5
[M+Na]+ 530.04360 206.2
[M-H]- 506.04710 192.2
[M+NH4]+ 525.08820 192.3
[M+K]+ 546.01754 197.9
[M+H-H2O]+ 490.05164 181.8
[M+HCOO]- 552.05258 187.0
[M+CH3COO]- 566.06823 233.4
[M+Na-2H]- 528.02905 192.2
[M]+ 507.05383 188.7
[M]- 507.05493 188.7
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.