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]+ 495.17082 208.2
[M+Na]+ 517.15276 206.5
[M-H]- 493.15626 211.5
[M+NH4]+ 512.19736 207.0
[M+K]+ 533.12670 202.2
[M+H-H2O]+ 477.16080 205.1
[M+HCOO]- 539.16174 190.1
[M+CH3COO]- 553.17739 223.7
[M+Na-2H]- 515.13821 224.0
[M]+ 494.16299 200.0
[M]- 494.16409 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.