CID 71300641

Nk1013-1

Structural Information

Molecular Formula
C20H38N4O13
SMILES
CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)O
InChI
InChI=1S/C20H38N4O13/c1-4(27)24-10-13(30)8(22)17(36-20-15(32)7(21)11(28)5(2-25)35-20)16(33)18(10)37-19-9(23)14(31)12(29)6(3-26)34-19/h5-20,25-26,28-33H,2-3,21-23H2,1H3,(H,24,27)/t5-,6-,7+,8-,9-,10+,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-/m1/s1
InChIKey
HFGMQMPNDWIXDX-WEAQOLNPSA-N
Compound name
N-[(1S,2R,3R,4S,5R,6R)-5-amino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2435 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.25078 221.0
[M+Na]+ 565.23272 220.2
[M-H]- 541.23622 213.6
[M+NH4]+ 560.27732 220.6
[M+K]+ 581.20666 224.4
[M+H-H2O]+ 525.24076 211.8
[M+HCOO]- 587.24170 222.6
[M+CH3COO]- 601.25735 227.0
[M+Na-2H]- 563.21817 252.7
[M]+ 542.24295 226.0
[M]- 542.24405 226.0
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.