CID 10876661

6,6'-dideoxy-6,6'-bis[[n-methyl-n-(1-octadecyl)]-amino]-alpha-alpha-trehalose

Structural Information

Molecular Formula
C50H100N2O9
SMILES
CCCCCCCCCCCCCCCCCCN(C)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)CN(C)CCCCCCCCCCCCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C50H100N2O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-51(3)39-41-43(53)45(55)47(57)49(59-41)61-50-48(58)46(56)44(54)42(60-50)40-52(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-50,53-58H,5-40H2,1-4H3/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1
InChIKey
XUJBKFFLTYKTKX-OBXPKUPVSA-N
Compound name
(2R,3S,4S,5R,6R)-2-[[methyl(octadecyl)amino]methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[methyl(octadecyl)amino]methyl]oxan-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

872.74286 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.75014 319.2
[M+Na]+ 895.73208 322.2
[M-H]- 871.73558 311.4
[M+NH4]+ 890.77668 316.9
[M+K]+ 911.70602 325.3
[M+H-H2O]+ 855.74012 318.4
[M+HCOO]- 917.74106 327.4
[M+CH3COO]- 931.75671 318.9
[M+Na-2H]- 893.71753 294.0
[M]+ 872.74231 313.3
[M]- 872.74341 313.3
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.