CID 54726191

Dolutegravir

Structural Information

Molecular Formula
C20H19F2N3O5
SMILES
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1
InChIKey
RHWKPHLQXYSBKR-BMIGLBTASA-N
Compound name
(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1486
References

6180
Patents

419.12927 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13655 198.9
[M+Na]+ 442.11849 207.4
[M-H]- 418.12199 201.5
[M+NH4]+ 437.16309 206.1
[M+K]+ 458.09243 202.7
[M+H-H2O]+ 402.12653 186.8
[M+HCOO]- 464.12747 208.5
[M+CH3COO]- 478.14312 230.1
[M+Na-2H]- 440.10394 198.7
[M]+ 419.12872 196.4
[M]- 419.12982 196.4
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.