CID 169501878

Hydroxydolutegravir (m3)

Structural Information

Molecular Formula
C20H19F2N3O6
SMILES
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NC(C4=C(C=C(C=C4)F)F)O)O
InChI
InChI=1S/C20H19F2N3O6/c1-9-4-5-31-14-8-24-7-12(16(26)17(27)15(24)20(30)25(9)14)19(29)23-18(28)11-3-2-10(21)6-13(11)22/h2-3,6-7,9,14,18,27-28H,4-5,8H2,1H3,(H,23,29)
InChIKey
GRMHRNOGJRCGHF-UHFFFAOYSA-N
Compound name
N-[(2,4-difluorophenyl)-hydroxymethyl]-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
2
Annotation Hits

1
References

0
Patents

435.1242 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13148 200.5
[M+Na]+ 458.11342 207.9
[M-H]- 434.11692 201.8
[M+NH4]+ 453.15802 206.1
[M+K]+ 474.08736 204.1
[M+H-H2O]+ 418.12146 189.0
[M+HCOO]- 480.12240 207.8
[M+CH3COO]- 494.13805 231.7
[M+Na-2H]- 456.09887 199.2
[M]+ 435.12365 197.2
[M]- 435.12475 197.2
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.