CID 146683729

6-o-triacetyl(a,b,e)-beta-cyclodextrin

Structural Information

Molecular Formula
C48H76O38
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)COC(=O)C)COC(=O)C)CO)CO)O)O
InChI
InChI=1S/C48H76O38/c1-11(53)70-8-18-39-25(60)32(67)46(77-18)82-37-16(6-51)73-42(28(63)21(37)56)81-36-15(5-50)76-45(31(66)24(36)59)85-40-19(9-71-12(2)54)79-48(34(69)27(40)62)86-41-20(10-72-13(3)55)78-47(33(68)26(41)61)83-38-17(7-52)74-43(29(64)22(38)57)80-35-14(4-49)75-44(84-39)30(65)23(35)58/h14-52,56-69H,4-10H2,1-3H3/t14-,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?,47?,48?/m1/s1
InChIKey
GBARYFASYLCMEH-BWHFUXPYSA-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)-20,25-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,30,35-tetrakis(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-5-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1260.4015 Da
Monoisotopic Mass

-13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1261.4088 305.8
[M+Na]+ 1283.3907 323.5
[M-H]- 1259.3942 310.7
[M+NH4]+ 1278.4353 312.5
[M+K]+ 1299.3647 310.6
[M+H-H2O]+ 1243.3988 311.3
[M+HCOO]- 1305.3997 312.8
[M+CH3COO]- 1319.4154 313.2
[M+Na-2H]- 1281.3762 314.8
[M]+ 1260.4010 315.7
[M]- 1260.4020 315.7
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.