CID 155145315

Odentegravir

Structural Information

Molecular Formula
C20H18F3N3O4
SMILES
C1CCN2C[C@H](C1)N3C=C(C(=O)C(=C3C2=O)O)C(=O)NCC4=C(C=C(C=C4F)F)F
InChI
InChI=1S/C20H18F3N3O4/c21-10-5-14(22)12(15(23)6-10)7-24-19(29)13-9-26-11-3-1-2-4-25(8-11)20(30)16(26)18(28)17(13)27/h5-6,9,11,28H,1-4,7-8H2,(H,24,29)/t11-/m0/s1
InChIKey
XMSYHEQGNQFEEZ-NSHDSACASA-N
Compound name
(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

421.12494 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13222 192.7
[M+Na]+ 444.11416 201.0
[M-H]- 420.11766 194.0
[M+NH4]+ 439.15876 201.9
[M+K]+ 460.08810 199.8
[M+H-H2O]+ 404.12220 182.0
[M+HCOO]- 466.12314 202.4
[M+CH3COO]- 480.13879 229.7
[M+Na-2H]- 442.09961 192.8
[M]+ 421.12439 186.7
[M]- 421.12549 186.7
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.