CID 146683727

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

Structural Information

Molecular Formula
C46H74O37
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([C@@H]([C@H]7O)O)O[C@@H]8[C@H](OC(O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)COC(=O)C)O)O
InChI
InChI=1S/C46H74O37/c1-10(52)68-8-17-38-25(60)32(67)46(76-17)83-39-18(9-69-11(2)53)75-45(31(66)24(39)59)81-37-16(7-51)73-43(29(64)22(37)57)79-35-14(5-49)71-41(27(62)20(35)55)77-33-12(3-47)70-40(26(61)19(33)54)78-34-13(4-48)72-42(28(63)21(34)56)80-36-15(6-50)74-44(82-38)30(65)23(36)58/h12-51,54-67H,3-9H2,1-2H3/t12-,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?,41?,42?,43?,44?,45?,46?/m1/s1
InChIKey
UCUNWKDZYBIYIT-CHTQTTGYSA-N
Compound name
[(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31S,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-10-(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-15-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1218.3909 Da
Monoisotopic Mass

-13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1219.3982 304.3
[M+Na]+ 1241.3801 322.3
[M-H]- 1217.3836 309.1
[M+NH4]+ 1236.4247 311.1
[M+K]+ 1257.3541 309.4
[M+H-H2O]+ 1201.3882 310.0
[M+HCOO]- 1263.3891 311.4
[M+CH3COO]- 1277.4048 311.9
[M+Na-2H]- 1239.3656 313.4
[M]+ 1218.3904 314.3
[M]- 1218.3914 314.3
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.