CID 53315792

Cellulose acetate phthalate

Structural Information

Molecular Formula
C32H34O19
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]2O)OC(=O)C3=CC=CC=C3C(=O)O)O)COC(=O)C)O)OC(=O)C4=CC=CC=C4C(=O)O)O
InChI
InChI=1S/C32H34O19/c1-13(33)45-11-19-21(35)25(49-29(42)17-9-5-3-7-15(17)27(38)39)23(37)32(48-19)51-24-20(12-46-14(2)34)47-31(44)26(22(24)36)50-30(43)18-10-6-4-8-16(18)28(40)41/h3-10,19-26,31-32,35-37,44H,11-12H2,1-2H3,(H,38,39)(H,40,41)/t19-,20-,21-,22+,23-,24-,25+,26-,31-,32+/m1/s1
InChIKey
DMNFZTKVDDFCQE-WJXNTJCASA-N
Compound name
2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-5-(2-carboxybenzoyl)oxy-4,6-dihydroxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

119
References

1
Patents

722.16943 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.17671 255.1
[M+Na]+ 745.15865 257.4
[M+NH4]+ 740.20325 256.9
[M+K]+ 761.13259 260.3
[M-H]- 721.16215 250.8
[M+Na-2H]- 743.14410 279.1
[M]+ 722.16888 255.2
[M]- 722.16998 255.2
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