CID 3085157

1f-fructofuranosylnystose

Structural Information

Molecular Formula
C30H52O26
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O
InChI
InChI=1S/C30H52O26/c31-1-10-15(37)20(42)21(43)26(51-10)56-30(25(47)19(41)14(5-35)55-30)9-50-29(24(46)18(40)13(4-34)54-29)8-49-28(23(45)17(39)12(3-33)53-28)7-48-27(6-36)22(44)16(38)11(2-32)52-27/h10-26,31-47H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,25+,26-,27-,28-,29-,30+/m1/s1
InChIKey
QNTKVQQLMHZOKP-NEJDVEAASA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1376
Patents

828.27466 Da
Monoisotopic Mass

-9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.28194 256.9
[M+Na]+ 851.26388 255.9
[M+NH4]+ 846.30848 256.3
[M+K]+ 867.23782 261.5
[M-H]- 827.26738 249.8
[M+Na-2H]- 849.24933 264.1
[M]+ 828.27411 254.7
[M]- 828.27521 254.7
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