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
3
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 293.0
[M+Na]+ 813.31512 302.1
[M-H]- 789.31862 308.1
[M+NH4]+ 808.35972 319.9
[M+K]+ 829.28906 299.9
[M+H-H2O]+ 773.32316 304.3
[M+HCOO]- 835.32410 308.1
[M+CH3COO]- 849.33975 296.2
[M+Na-2H]- 811.30057 290.7
[M]+ 790.32535 302.2
[M]- 790.32645 302.2
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