CID 146683719

6-o-acetyl-alpha-cyclodextrin

Structural Information

Molecular Formula
C38H62O31
SMILES
CC(=O)OC[C@@H]1[C@@H]2[C@@H]([C@H](C(O1)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O[C@@H]7[C@H](OC(O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O
InChI
InChI=1S/C38H62O31/c1-8(44)57-7-14-32-20(50)26(56)38(63-14)68-31-13(6-43)61-36(24(54)18(31)48)66-29-11(4-41)59-34(22(52)16(29)46)64-27-9(2-39)58-33(21(51)15(27)45)65-28-10(3-40)60-35(23(53)17(28)47)67-30-12(5-42)62-37(69-32)25(55)19(30)49/h9-43,45-56H,2-7H2,1H3/t9-,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?/m1/s1
InChIKey
YWBCZVONXLGWHV-SDVIBVGKSA-N
Compound name
[(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1014.3275 Da
Monoisotopic Mass

-12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.334776 286.8
[M+Na]+ 1037.316718 302.4
[M-H]- 1013.320224 289.9
[M+NH4]+ 1032.361323 292.3
[M+K]+ 1053.290658 288.8
[M+H-H2O]+ 997.324760 290.0
[M+HCOO]- 1059.325701 293.1
[M+CH3COO]- 1073.341351 294.0
[M+Na-2H]- 1035.302166 296.1
[M]+ 1014.32695142 295.4
[M]- 1014.32804858 295.4
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.