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]+ 991.33478 284.7
[M+Na]+ 1013.3167 284.4
[M-H]- 989.32022 282.2
[M+NH4]+ 1008.3613 285.3
[M+K]+ 1029.2907 289.9
[M+H-H2O]+ 973.32476 290.5
[M+HCOO]- 1035.3257 285.9
[M+CH3COO]- 1049.3414 288.5
[M+Na-2H]- 1011.3022 312.5
[M]+ 990.32695 277.4
[M]- 990.32805 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.