CID 71461382

Exaluren

Structural Information

Molecular Formula
C19H38N4O10
SMILES
C[C@@H]([C@@H]1[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)[C@@H](C)O)O)O)N)N)N)O)O)O)N
InChI
InChI=1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-/m0/s1
InChIKey
KJBRSTPUILEBDR-DBMIJKFDSA-N
Compound name
(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

143
Patents

482.2588 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.266076 220.7
[M+Na]+ 505.248018 221.0
[M-H]- 481.251524 215.1
[M+NH4]+ 500.292623 221.3
[M+K]+ 521.221958 228.4
[M+H-H2O]+ 465.256060 209.9
[M+HCOO]- 527.257001 223.2
[M+CH3COO]- 541.272651 227.4
[M+Na-2H]- 503.233466 248.9
[M]+ 482.25825142 229.9
[M]- 482.25934858 229.9
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

patents stripe