CID 146683726

6-o-acetyl-beta-cyclodextrin

Structural Information

Molecular Formula
C44H72O36
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)CO)O)O
InChI
InChI=1S/C44H72O36/c1-9(51)66-8-16-37-23(58)30(65)44(73-16)79-36-15(7-50)71-42(28(63)21(36)56)77-34-13(5-48)69-40(26(61)19(34)54)75-32-11(3-46)67-38(24(59)17(32)52)74-31-10(2-45)68-39(25(60)18(31)53)76-33-12(4-47)70-41(27(62)20(33)55)78-35-14(6-49)72-43(80-37)29(64)22(35)57/h10-50,52-65H,2-8H2,1H3/t10-,11-,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?,41?,42?,43?,44?/m1/s1
InChIKey
HECSPEHQYGRENG-XHEUZJRWSA-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)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(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-10-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1176.3804 Da
Monoisotopic Mass

-14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1177.3877 302.9
[M+Na]+ 1199.3696 321.0
[M-H]- 1175.3731 307.5
[M+NH4]+ 1194.4142 309.7
[M+K]+ 1215.3436 308.1
[M+H-H2O]+ 1159.3777 308.7
[M+HCOO]- 1221.3786 310.0
[M+CH3COO]- 1235.3943 310.5
[M+Na-2H]- 1197.3551 311.9
[M]+ 1176.3799 312.8
[M]- 1176.3809 312.8
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.