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]+ 596.168676 236.5
[M+Na]+ 618.150618 238.4
[M-H]- 594.154124 229.6
[M+NH4]+ 613.195223 236.4
[M+K]+ 634.124558 242.3
[M+H-H2O]+ 578.158660 225.5
[M+HCOO]- 640.159601 238.4
[M+CH3COO]- 654.175251 263.0
[M+Na-2H]- 616.136066 254.8
[M]+ 595.16085142 248.2
[M]- 595.16194858 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.