CID 170454586

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

Structural Information

Molecular Formula
C23H45N5O14
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4C(C[C@@H]([C@@H](O4)CN)O)(N)O)O)O)N
InChI
InChI=1S/C23H45N5O14/c24-3-9-8(31)2-23(28,36)22(39-9)42-18-11(5-30)38-21(16(18)35)41-19-13(32)6(25)1-7(26)17(19)40-20-12(27)15(34)14(33)10(4-29)37-20/h6-22,29-36H,1-5,24-28H2/t6-,7+,8+,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23?/m1/s1
InChIKey
FWOQRGLXMUYPNK-XGXPGBBLSA-N
Compound name
(2R,5S,6S)-3-amino-6-(aminomethyl)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.2963 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.303576 236.0
[M+Na]+ 638.285518 235.0
[M-H]- 614.289024 229.0
[M+NH4]+ 633.330123 235.9
[M+K]+ 654.259458 245.4
[M+H-H2O]+ 598.293560 228.5
[M+HCOO]- 660.294501 237.4
[M+CH3COO]- 674.310151 241.3
[M+Na-2H]- 636.270966 267.0
[M]+ 615.29575142 239.6
[M]- 615.29684858 239.6
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.