CID 11506004

Cellulose, propanoate

Structural Information

Molecular Formula
C36H54O19
SMILES
CCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC)OC(=O)CC)OC(=O)CC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC
InChI
InChI=1S/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3/t19-,20-,29-,30-,31+,32+,33-,34-,35+,36+/m1/s1
InChIKey
DQEFEBPAPFSJLV-WLTGXWPBSA-N
Compound name
[(2R,3R,4S,5R,6S)-4,5,6-tri(propanoyloxy)-3-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43663
Patents

790.3259 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.33318 293.4
[M+Na]+ 813.31512 289.6
[M+NH4]+ 808.35972 299.7
[M+K]+ 829.28906 291.8
[M-H]- 789.31862 297.6
[M+Na-2H]- 811.30057 294.8
[M]+ 790.32535 295.4
[M]- 790.32645 295.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe