CID 71306969

Refchem:767364

Structural Information

Molecular Formula
C20H37N3O14
SMILES
CC(=O)N[C@@H]1[C@H](C([C@H](O[C@H]1OC2[C@H](O[C@H]([C@@H]([C@H]2O)N)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)O
InChI
InChI=1S/C20H37N3O14/c1-5(27)23-11-15(31)17(36-19-10(22)13(29)12(28)6(2-24)34-19)8(4-26)35-20(11)37-16-7(3-25)33-18(32)9(21)14(16)30/h6-20,24-26,28-32H,2-4,21-22H2,1H3,(H,23,27)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,18-,19+,20+/m1/s1
InChIKey
HGNQXZLWHDQLRE-XADFZESNSA-N
Compound name
N-[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

784
References

118
Patents

543.22754 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.23482 225.6
[M+Na]+ 566.21676 224.0
[M-H]- 542.22026 217.9
[M+NH4]+ 561.26136 224.8
[M+K]+ 582.19070 227.9
[M+H-H2O]+ 526.22480 218.4
[M+HCOO]- 588.22574 226.8
[M+CH3COO]- 602.24139 231.1
[M+Na-2H]- 564.20221 255.3
[M]+ 543.22699 228.5
[M]- 543.22809 228.5
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