CID 131635205

M3 of dolutegravir

Structural Information

Molecular Formula
C27H29F2N3O10
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]5C[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(=O)O
InChI
InChI=1S/C27H29F2N3O10/c1-11-4-5-41-18-10-31-9-15(25(37)30-8-12-2-3-13(28)6-16(12)29)21(34)24(19(31)26(38)32(11)18)42-17-7-14(27(39)40)20(33)23(36)22(17)35/h2-3,6,9,11,14,17-18,20,22-23,33,35-36H,4-5,7-8,10H2,1H3,(H,30,37)(H,39,40)/t11-,14+,17-,18+,20-,22+,23+/m1/s1
InChIKey
SSPCEQPHKUWNFL-HSSNMISVSA-N
Compound name
(1S,2R,3S,4R,5R)-5-[[(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]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.1821 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.18938 238.7
[M+Na]+ 616.17132 244.5
[M+NH4]+ 611.21592 237.6
[M+K]+ 632.14526 243.5
[M-H]- 592.17482 237.4
[M+Na-2H]- 614.15677 233.7
[M]+ 593.18155 238.1
[M]- 593.18265 238.1
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.