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
2
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 237.4
[M+Na]+ 616.17132 240.6
[M-H]- 592.17482 238.3
[M+NH4]+ 611.21592 234.5
[M+K]+ 632.14526 239.0
[M+H-H2O]+ 576.17936 224.7
[M+HCOO]- 638.18030 236.4
[M+CH3COO]- 652.19595 262.3
[M+Na-2H]- 614.15677 230.5
[M]+ 593.18155 233.3
[M]- 593.18265 233.3
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.