CID 5270880

(2s,3r,4r,5s,6r)-5-amino-6-(aminomethyl)-2-[(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]tetrahydropyran-3,4-diol

Structural Information

Molecular Formula
C18H38N6O9
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)CN)N)O)O)O)N
InChI
InChI=1S/C18H38N6O9/c19-2-6-8(23)12(27)14(29)18(30-6)33-16-10(25)4(21)1-5(22)15(16)32-17-9(24)13(28)11(26)7(3-20)31-17/h4-18,25-29H,1-3,19-24H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18+/m1/s1
InChIKey
PIIZPMQXCWYEHH-MBKJJEAHSA-N
Compound name
(2S,3R,4R,5S,6R)-5-amino-6-(aminomethyl)-2-[(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]oxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.27002 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.27730 213.0
[M+Na]+ 505.25924 212.8
[M-H]- 481.26274 204.3
[M+NH4]+ 500.30384 212.9
[M+K]+ 521.23318 220.1
[M+H-H2O]+ 465.26728 203.2
[M+HCOO]- 527.26822 215.0
[M+CH3COO]- 541.28387 219.4
[M+Na-2H]- 503.24469 247.7
[M]+ 482.26947 222.4
[M]- 482.27057 222.4
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.