CID 118753073

Dolutegravir o-?-d-glucuronide

Structural Information

Molecular Formula
C26H27F2N3O11
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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C26H27F2N3O11/c1-10-4-5-40-15-9-30-8-13(23(36)29-7-11-2-3-12(27)6-14(11)28)17(32)21(16(30)24(37)31(10)15)41-26-20(35)18(33)19(34)22(42-26)25(38)39/h2-3,6,8,10,15,18-20,22,26,33-35H,4-5,7,9H2,1H3,(H,29,36)(H,38,39)/t10-,15+,18+,19+,20-,22+,26-/m1/s1
InChIKey
RSWVIGYRNQZNSD-DGPWBEAXSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(3S,7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.1614 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.16868 239.7
[M+Na]+ 618.15062 245.6
[M+NH4]+ 613.19522 238.1
[M+K]+ 634.12456 192.8
[M-H]- 594.15412 239.3
[M+Na-2H]- 616.13607 204.8
[M]+ 595.16085 239.4
[M]- 595.16195 239.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.