CID 15954114

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

Structural Information

Molecular Formula
C19H38N2O13S2
SMILES
CCCCS(=O)(=O)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)CNS(=O)(=O)CCC)O)O)O)O)O)O
InChI
InChI=1S/C19H38N2O13S2/c1-3-5-7-36(30,31)21-9-11-13(23)15(25)17(27)19(33-11)34-18-16(26)14(24)12(22)10(32-18)8-20-35(28,29)6-4-2/h10-27H,3-9H2,1-2H3/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1
InChIKey
VESAFTPMCMUMGN-SKYGPZSASA-N
Compound name
N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(propylsulfonylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]butane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.1815 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.18878 222.7
[M+Na]+ 589.17072 226.6
[M-H]- 565.17422 217.6
[M+NH4]+ 584.21532 223.8
[M+K]+ 605.14466 222.3
[M+H-H2O]+ 549.17876 214.2
[M+HCOO]- 611.17970 225.9
[M+CH3COO]- 625.19535 246.1
[M+Na-2H]- 587.15617 246.2
[M]+ 566.18095 231.0
[M]- 566.18205 231.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.