CID 46173980

55715-66-7

Structural Information

Molecular Formula
C17H33N3O11
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N
InChI
InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1
InChIKey
BIVUTZYWJNTGDG-GTMVCPGISA-N
Compound name
(2R,3R,4S,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

36
Patents

455.21152 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.21880 207.3
[M+Na]+ 478.20074 207.4
[M-H]- 454.20424 198.5
[M+NH4]+ 473.24534 206.7
[M+K]+ 494.17468 210.9
[M+H-H2O]+ 438.20878 197.6
[M+HCOO]- 500.20972 209.2
[M+CH3COO]- 514.22537 236.7
[M+Na-2H]- 476.18619 235.9
[M]+ 455.21097 210.3
[M]- 455.21207 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe