CID 10973366

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

Structural Information

Molecular Formula
C24H47N3O9
SMILES
CCCCCCCCCCCC(=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)O)O)O)O)O)O)N
InChI
InChI=1S/C24H47N3O9/c1-2-3-4-5-6-7-8-9-10-11-16(26)27-13-15-18(29)20(31)22(33)24(35-15)36-23-21(32)19(30)17(28)14(12-25)34-23/h14-15,17-24,28-33H,2-13,25H2,1H3,(H2,26,27)/t14-,15-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
InChIKey
XSWHDHAUONOOKL-VUBMMQFPSA-N
Compound name
N'-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.33124 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.33852 231.2
[M+Na]+ 544.32046 228.4
[M-H]- 520.32396 229.2
[M+NH4]+ 539.36506 230.0
[M+K]+ 560.29440 227.9
[M+H-H2O]+ 504.32850 221.7
[M+HCOO]- 566.32944 236.2
[M+CH3COO]- 580.34509 250.8
[M+Na-2H]- 542.30591 222.0
[M]+ 521.33069 228.4
[M]- 521.33179 228.4
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

No patent data available for this compound.