CID 5276401

(2s,3r,4r,5r,6r)-2-[(1r,2r,3s,5r,6s)-3,5-diamino-2-[(2r,3r,4r,5s,6r)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-(3-fluoropropoxy)-6-methyl-tetrahydropyran-3,5-diol

Structural Information

Molecular Formula
C21H41FN4O10
SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)N)O)O)OCCCF)O
InChI
InChI=1S/C21H41FN4O10/c1-7-12(27)18(32-4-2-3-22)16(31)21(33-7)36-19-13(28)8(24)5-9(25)17(19)35-20-11(26)15(30)14(29)10(6-23)34-20/h7-21,27-31H,2-6,23-26H2,1H3/t7-,8-,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKey
QBXHCLTXNFCDIV-MBXNGKFJSA-N
Compound name
(2S,3R,4R,5R,6R)-2-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-(3-fluoropropoxy)-6-methyloxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.2807 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.28798 226.7
[M+Na]+ 551.26992 227.2
[M-H]- 527.27342 218.4
[M+NH4]+ 546.31452 226.4
[M+K]+ 567.24386 230.1
[M+H-H2O]+ 511.27796 216.8
[M+HCOO]- 573.27890 228.4
[M+CH3COO]- 587.29455 258.1
[M+Na-2H]- 549.25537 257.7
[M]+ 528.28015 232.9
[M]- 528.28125 232.9
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.