CID 44263853

Triacetylcellulose

Structural Information

Molecular Formula
C40H54O27
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1
InChIKey
NNLVGZFZQQXQNW-ADJNRHBOSA-N
Compound name
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

193
References

13174
Patents

966.2852 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.29248 290.6
[M+Na]+ 989.27442 284.3
[M-H]- 965.27792 295.2
[M+NH4]+ 984.31902 290.3
[M+K]+ 1005.2484 274.3
[M+H-H2O]+ 949.28246 281.1
[M+HCOO]- 1011.2834 291.2
[M+CH3COO]- 1025.2991 293.8
[M+Na-2H]- 987.25987 318.7
[M]+ 966.28465 298.9
[M]- 966.28575 298.9
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

patents stripe