CID 139586875

Glucosylsucrose derivative 3

Structural Information

Molecular Formula
C30H52O26
SMILES
C(C1[C@@H]([C@H]([C@](O1)(CO)OC2C(C(C(C(O2)CO)O)O)O[C@@H]3[C@H](C([C@@H](C(O3)CO)O)O)O[C@@H]4C(C([C@@H](C(O4)CO)O)O)O[C@@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C30H52O26/c31-1-7-12(37)17(42)21(46)26(48-7)52-22-18(43)13(38)8(2-32)49-27(22)53-23-19(44)14(39)9(3-33)50-28(23)54-24-20(45)15(40)10(4-34)51-29(24)56-30(6-36)25(47)16(41)11(5-35)55-30/h7-29,31-47H,1-6H2/t7?,8?,9?,10?,11?,12-,13-,14-,15?,16+,17?,18?,19?,20?,21+,22?,23+,24?,25-,26-,27-,28-,29?,30+/m1/s1
InChIKey
JFSPEAOTYUCNFS-RZNBSGJJSA-N
Compound name
(2R,3S,5S)-2-[(2R,5S)-2-[(2R,3S,5S)-2-[2-[(2S,3R,4R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.27466 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.28194 260.9
[M+Na]+ 851.26388 259.7
[M-H]- 827.26738 256.1
[M+NH4]+ 846.30848 260.6
[M+K]+ 867.23782 265.5
[M+H-H2O]+ 811.27192 262.6
[M+HCOO]- 873.27286 261.8
[M+CH3COO]- 887.28851 265.2
[M+Na-2H]- 849.24933 286.1
[M]+ 828.27411 253.5
[M]- 828.27521 253.5
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.