CID 10557926

Parishin a

Structural Information

Molecular Formula
C45H56O25
SMILES
C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C45H56O25/c46-15-27-32(51)35(54)38(57)41(68-27)65-24-7-1-21(2-8-24)18-62-30(49)13-45(61,44(60)64-20-23-5-11-26(12-6-23)67-43-40(59)37(56)34(53)29(17-48)70-43)14-31(50)63-19-22-3-9-25(10-4-22)66-42-39(58)36(55)33(52)28(16-47)69-42/h1-12,27-29,32-43,46-48,51-59,61H,13-20H2/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-/m1/s1
InChIKey
WYKQPGOKTKQHQG-SHGJSZTHSA-N
Compound name
tris[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

92
Patents

996.3111 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.31838 297.4
[M+Na]+ 1019.3003 299.4
[M-H]- 995.30382 298.1
[M+NH4]+ 1014.3449 298.8
[M+K]+ 1035.2743 293.4
[M+H-H2O]+ 979.30836 287.4
[M+HCOO]- 1041.3093 299.3
[M+CH3COO]- 1055.3250 301.8
[M+Na-2H]- 1017.2858 323.5
[M]+ 996.31055 306.4
[M]- 996.31165 306.4
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

No patent data available for this compound.