CID 11827597

6,6'-dideoxy-6,6'-bis[(1-iminohexyl)amino]-alpha,alpha-trehalose

Structural Information

Molecular Formula
C24H46N4O9
SMILES
CCCCCC(=NC[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)CN=C(CCCCC)N)O)O)O)O)O)O)N
InChI
InChI=1S/C24H46N4O9/c1-3-5-7-9-15(25)27-11-13-17(29)19(31)21(33)23(35-13)37-24-22(34)20(32)18(30)14(36-24)12-28-16(26)10-8-6-4-2/h13-14,17-24,29-34H,3-12H2,1-2H3,(H2,25,27)(H2,26,28)/t13-,14-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
InChIKey
KGEKHOCTWPKISN-DRKGPFKDSA-N
Compound name
N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(1-aminohexylideneamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.3265 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.33378 234.3
[M+Na]+ 557.31572 231.2
[M-H]- 533.31922 233.8
[M+NH4]+ 552.36032 232.8
[M+K]+ 573.28966 231.9
[M+H-H2O]+ 517.32376 224.5
[M+HCOO]- 579.32470 241.0
[M+CH3COO]- 593.34035 258.5
[M+Na-2H]- 555.30117 263.0
[M]+ 534.32595 242.6
[M]- 534.32705 242.6
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

No patent data available for this compound.