CID 5270900

(2s,3r,4s,5r,6r)-2-[(2r,3s,4s,5r,6s)-6-[(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]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C24H46N4O16
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)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)N
InChI
InChI=1S/C24H46N4O16/c25-2-7-12(32)14(34)10(28)22(39-7)42-19-6(27)1-5(26)11(31)21(19)44-24-18(38)16(36)20(9(4-30)41-24)43-23-17(37)15(35)13(33)8(3-29)40-23/h5-24,29-38H,1-4,25-28H2/t5-,6+,7-,8-,9-,10-,11+,12-,13+,14-,15+,16+,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
InChIKey
MPPDAHJVAJBTSI-MGPIAHHXSA-N
Compound name
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-6-[(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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.2909 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.29818 237.3
[M+Na]+ 669.28012 235.8
[M-H]- 645.28362 229.1
[M+NH4]+ 664.32472 236.5
[M+K]+ 685.25406 242.3
[M+H-H2O]+ 629.28816 231.4
[M+HCOO]- 691.28910 238.2
[M+CH3COO]- 705.30475 242.2
[M+Na-2H]- 667.26557 270.6
[M]+ 646.29035 239.1
[M]- 646.29145 239.1
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.