CID 170455644

(2r,3s,4s,5r,6r)-2-(aminomethyl)-6-[(1r,2s,3s,4r,6s)-4,6-diamino-3-[(2r,3r,6s)-4-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

Structural Information

Molecular Formula
C18H36N4O11
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H](C(C[C@H](O2)CO)(N)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N
InChI
InChI=1S/C18H36N4O11/c19-3-8-9(24)10(25)11(26)16(31-8)32-13-6(20)1-7(21)14(12(13)27)33-17-15(28)18(22,29)2-5(4-23)30-17/h5-17,23-29H,1-4,19-22H2/t5-,6-,7+,8+,9+,10-,11+,12-,13+,14-,15-,16+,17+,18?/m0/s1
InChIKey
RFTMYWGDJPESME-FXSRHMMRSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,6S)-4-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.23807 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.245346 207.8
[M+Na]+ 507.227288 208.1
[M-H]- 483.230794 199.4
[M+NH4]+ 502.271893 207.4
[M+K]+ 523.201228 211.8
[M+H-H2O]+ 467.235330 198.1
[M+HCOO]- 529.236271 209.8
[M+CH3COO]- 543.251921 214.4
[M+Na-2H]- 505.212736 238.9
[M]+ 484.23752142 212.4
[M]- 484.23861858 212.4
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.