CID 139584025

Glucosylsucrose derivative 4

Structural Information

Molecular Formula
C36H62O31
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[C@@H]6C(C([C@@H](C(O6)CO)O)O)O)O)O)O
InChI
InChI=1S/C36H62O31/c37-1-8-14(44)20(50)25(55)31(57-8)62-26-21(51)15(45)9(2-38)58-32(26)63-27-22(52)16(46)10(3-39)59-33(27)64-28-23(53)17(47)11(4-40)60-34(28)65-29-24(54)18(48)12(5-41)61-35(29)67-36(7-43)30(56)19(49)13(6-42)66-36/h8-35,37-56H,1-7H2/t8?,9?,10?,11?,12?,13?,14-,15-,16-,17-,18?,19+,20?,21?,22?,23?,24?,25?,26+,27?,28+,29?,30-,31-,32-,33-,34-,35?,36+/m1/s1
InChIKey
VKWVLHGKQXORNI-JIUNEZRZSA-N
Compound name
(2R,5S)-2-[(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-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

990.3275 Da
Monoisotopic Mass

-10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.334776 284.7
[M+Na]+ 1013.316718 284.4
[M-H]- 989.320224 282.2
[M+NH4]+ 1008.361323 285.3
[M+K]+ 1029.290658 289.9
[M+H-H2O]+ 973.324760 290.5
[M+HCOO]- 1035.325701 285.9
[M+CH3COO]- 1049.341351 288.5
[M+Na-2H]- 1011.302166 312.5
[M]+ 990.32695142 277.4
[M]- 990.32804858 277.4
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.