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 236.5
[M+Na]+ 618.15062 238.4
[M-H]- 594.15412 229.6
[M+NH4]+ 613.19522 236.4
[M+K]+ 634.12456 242.3
[M+H-H2O]+ 578.15866 225.5
[M+HCOO]- 640.15960 238.4
[M+CH3COO]- 654.17525 263.0
[M+Na-2H]- 616.13607 254.8
[M]+ 595.16085 248.2
[M]- 595.16195 248.2
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.