CID 128505

3,3'-neotrehalosadiamine

Structural Information

Molecular Formula
C12H24N2O9
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)N)O)O
InChI
InChI=1S/C12H24N2O9/c13-5-7(17)3(1-15)21-11(9(5)19)23-12-10(20)6(14)8(18)4(2-16)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
InChIKey
ZPEFXARQZVAHGO-DCSYEGIMSA-N
Compound name
(2S,3R,4S,5S,6R)-4-amino-2-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

42
Patents

340.1482 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15548 176.9
[M+Na]+ 363.13742 180.2
[M+NH4]+ 358.18202 178.3
[M+K]+ 379.11136 182.5
[M-H]- 339.14092 177.3
[M+Na-2H]- 361.12287 171.6
[M]+ 340.14765 176.4
[M]- 340.14875 176.4
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