CID 146683724

6-o-tetraacetyl(a,b,c,e)-alpha-cyclodextrin

Structural Information

Molecular Formula
C44H68O34
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)COC(=O)C)COC(=O)C)COC(=O)C)CO)O)O
InChI
InChI=1S/C44H68O34/c1-11(47)63-7-17-35-23(53)29(59)41(69-17)73-33-15(5-45)68-40(28(58)22(33)52)76-36-18(8-64-12(2)48)71-43(31(61)25(36)55)78-38-20(10-66-14(4)50)72-44(32(62)26(38)56)77-37-19(9-65-13(3)49)70-42(30(60)24(37)54)74-34-16(6-46)67-39(75-35)27(57)21(34)51/h15-46,51-62H,5-10H2,1-4H3/t15-,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?,41?,42?,43?,44?/m1/s1
InChIKey
LTWPNGUXWAVWAG-PPLKITMRSA-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)-15,20,25-tris(acetyloxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,30-bis(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

1140.3593 Da
Monoisotopic Mass

-10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.3666 291.1
[M+Na]+ 1163.3485 306.2
[M-H]- 1139.3520 294.6
[M+NH4]+ 1158.3931 296.6
[M+K]+ 1179.3225 292.5
[M+H-H2O]+ 1123.3566 294.0
[M+HCOO]- 1185.3575 297.2
[M+CH3COO]- 1199.3732 298.0
[M+Na-2H]- 1161.3340 300.5
[M]+ 1140.3588 299.9
[M]- 1140.3598 299.9
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.