CID 146683720

6-o-diacetyl(a,b)-alpha-cyclodextrin

Structural Information

Molecular Formula
C40H64O32
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)COC(=O)C)O)O
InChI
InChI=1S/C40H64O32/c1-9(45)59-7-15-33-22(52)28(58)40(66-15)72-34-16(8-60-10(2)46)65-39(27(57)21(34)51)70-32-14(6-44)63-37(25(55)19(32)49)68-30-12(4-42)61-35(23(53)17(30)47)67-29-11(3-41)62-36(24(54)18(29)48)69-31-13(5-43)64-38(71-33)26(56)20(31)50/h11-44,47-58H,3-8H2,1-2H3/t11-,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?,40?/m1/s1
InChIKey
VLCCEAXCRNFUDB-YNDJXNPESA-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)-30-(acetyloxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25-tetrakis(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

1056.338 Da
Monoisotopic Mass

-11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.3453 288.2
[M+Na]+ 1079.3272 303.7
[M-H]- 1055.3307 291.5
[M+NH4]+ 1074.3718 293.8
[M+K]+ 1095.3012 290.1
[M+H-H2O]+ 1039.3353 291.4
[M+HCOO]- 1101.3362 294.5
[M+CH3COO]- 1115.3519 295.4
[M+Na-2H]- 1077.3127 297.6
[M]+ 1056.3375 297.0
[M]- 1056.3385 297.0
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.