CID 6454462

Di(d-glucitol) phthalate

Structural Information

Molecular Formula
C20H30O14
SMILES
C1=CC=C(C(=C1)C(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C20H30O14/c21-5-11(23)15(27)17(29)13(25)7-33-19(31)9-3-1-2-4-10(9)20(32)34-8-14(26)18(30)16(28)12(24)6-22/h1-4,11-18,21-30H,5-8H2/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKey
PCPLYUPBOWYYEK-VMAIWCPRSA-N
Compound name
bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.16354 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.170816 208.2
[M+Na]+ 517.152758 206.5
[M-H]- 493.156264 211.5
[M+NH4]+ 512.197363 207.0
[M+K]+ 533.126698 202.2
[M+H-H2O]+ 477.160800 205.1
[M+HCOO]- 539.161741 190.1
[M+CH3COO]- 553.177391 223.7
[M+Na-2H]- 515.138206 224.0
[M]+ 494.16299142 200.0
[M]- 494.16408858 200.0
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

No patent data available for this compound.