CID 169501992

Defluorinated and gutathione conjugated form of dolutegravir (m4.1)

Structural Information

Molecular Formula
C23H25FN4O8S
SMILES
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=CC(=C(C=C4F)O)SCC(C(=O)O)N)O
InChI
InChI=1S/C23H25FN4O8S/c1-10-2-3-36-17-8-27-7-12(19(30)20(31)18(27)22(33)28(10)17)21(32)26-6-11-4-16(15(29)5-13(11)24)37-9-14(25)23(34)35/h4-5,7,10,14,17,29,31H,2-3,6,8-9,25H2,1H3,(H,26,32)(H,34,35)
InChIKey
MQBYXRKUHOZYII-UHFFFAOYSA-N
Compound name
2-amino-3-[4-fluoro-2-hydroxy-5-[[(11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbonyl)amino]methyl]phenyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.1377 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.14498 220.5
[M+Na]+ 559.12692 226.5
[M+NH4]+ 554.17152 221.0
[M+K]+ 575.10086 223.9
[M-H]- 535.13042 219.8
[M+Na-2H]- 557.11237 217.5
[M]+ 536.13715 220.7
[M]- 536.13825 220.7
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.