CID 146683722

6-o-triacetyl(a,b,c)-alpha-cyclodextrin

Structural Information

Molecular Formula
C42H66O33
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)COC(=O)C)COC(=O)C)O)O
InChI
InChI=1S/C42H66O33/c1-10(46)61-7-16-34-23(53)29(59)41(68-16)75-36-18(9-63-12(3)48)69-42(30(60)24(36)54)74-35-17(8-62-11(2)47)67-40(28(58)22(35)52)72-33-15(6-45)65-38(26(56)20(33)50)70-31-13(4-43)64-37(25(55)19(31)49)71-32-14(5-44)66-39(73-34)27(57)21(32)51/h13-45,49-60H,4-9H2,1-3H3/t13-,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?,41?,42?/m1/s1
InChIKey
WHFOCKDBMPPPNF-YFUQKLGGSA-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)-25,30-bis(acetyloxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(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

1098.3486 Da
Monoisotopic Mass

-11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.3559 289.6
[M+Na]+ 1121.3378 305.0
[M-H]- 1097.3413 293.1
[M+NH4]+ 1116.3824 295.2
[M+K]+ 1137.3118 291.3
[M+H-H2O]+ 1081.3459 292.7
[M+HCOO]- 1143.3468 295.9
[M+CH3COO]- 1157.3625 296.7
[M+Na-2H]- 1119.3233 299.0
[M]+ 1098.3481 298.5
[M]- 1098.3491 298.5
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.