CID 131752122

Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)

Structural Information

Molecular Formula
C32H38O17
SMILES
COC1=C(C=CC(=C1)C2C(C3C2C(=O)OCC4(C(C(C(O4)CO)OC3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)O
InChI
InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3
InChIKey
TVWBWDIJOLFFCK-UHFFFAOYSA-N
Compound name
14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9,12-trioxatricyclo[9.2.1.04,7]tetradecane-3,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

694.2109 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.21818 256.7
[M+Na]+ 717.20012 256.8
[M+NH4]+ 712.24472 256.1
[M+K]+ 733.17406 262.6
[M-H]- 693.20362 250.2
[M+Na-2H]- 715.18557 270.4
[M]+ 694.21035 254.5
[M]- 694.21145 254.5
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.