CID 46173948

2'-n-acetylparomamine(2+)

Structural Information

Molecular Formula
C14H27N3O8
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)N)N)CO)O)O
InChI
InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1
InChIKey
ARLIVUJSSKFVPL-JPYLPOILSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

11
Patents

365.1798 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.18708 183.2
[M+Na]+ 388.16902 185.3
[M+NH4]+ 383.21362 184.4
[M+K]+ 404.14296 187.1
[M-H]- 364.17252 182.9
[M+Na-2H]- 386.15447 178.4
[M]+ 365.17925 182.2
[M]- 365.18035 182.2
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