CID 52940180

Xxxg xyloglucan oligosaccharide

Structural Information

Molecular Formula
C39H66O33
SMILES
C1C([C@@H](C(C(O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)COC6C([C@H](C(CO6)O)O)O)COC7C([C@H](C(CO7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H66O33/c40-1-11-30(20(49)23(52)33(59)66-11)70-38-28(57)21(50)32(14(68-38)7-65-36-26(55)17(46)10(43)4-62-36)72-39-29(58)22(51)31(13(69-39)6-64-35-25(54)16(45)9(42)3-61-35)71-37-27(56)19(48)18(47)12(67-37)5-63-34-24(53)15(44)8(41)2-60-34/h8-59H,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?,37+,38+,39+/m1/s1
InChIKey
PZUPAGRIHCRVKN-SPHBQONKSA-N
Compound name
(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(4S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(4S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1062.3486 Da
Monoisotopic Mass

-14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.3559 295.0
[M+Na]+ 1085.3378 295.0
[M-H]- 1061.3413 292.1
[M+NH4]+ 1080.3824 295.7
[M+K]+ 1101.3118 297.8
[M+H-H2O]+ 1045.3459 303.7
[M+HCOO]- 1107.3468 296.1
[M+CH3COO]- 1121.3625 298.5
[M+Na-2H]- 1083.3233 327.1
[M]+ 1062.3481 290.7
[M]- 1062.3491 290.7
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

patents stripe