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]+ 594.189376 237.4
[M+Na]+ 616.171318 240.6
[M-H]- 592.174824 238.3
[M+NH4]+ 611.215923 234.5
[M+K]+ 632.145258 239.0
[M+H-H2O]+ 576.179360 224.7
[M+HCOO]- 638.180301 236.4
[M+CH3COO]- 652.195951 262.3
[M+Na-2H]- 614.156766 230.5
[M]+ 593.18155142 233.3
[M]- 593.18264858 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

literature stripe

Patent stripe

No patent data available for this compound.