CID 5270898

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

Structural Information

Molecular Formula
C18H36N4O9
SMILES
C[C@@H]1C[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)O
InChI
InChI=1S/C18H36N4O9/c1-5-2-8(23)12(25)18(28-5)31-16-11(24)6(20)3-7(21)15(16)30-17-10(22)14(27)13(26)9(4-19)29-17/h5-18,23-27H,2-4,19-22H2,1H3/t5-,6-,7+,8+,9-,10-,11+,12-,13-,14-,15-,16-,17-,18+/m1/s1
InChIKey
FXKNKDDUASVYPO-YIGVJXAFSA-N
Compound name
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.24823 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.25551 211.3
[M+Na]+ 475.23745 211.8
[M-H]- 451.24095 202.8
[M+NH4]+ 470.28205 211.1
[M+K]+ 491.21139 215.7
[M+H-H2O]+ 435.24549 201.2
[M+HCOO]- 497.24643 213.4
[M+CH3COO]- 511.26208 242.7
[M+Na-2H]- 473.22290 242.0
[M]+ 452.24768 218.0
[M]- 452.24878 218.0
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.