CID 11734426

(2z)-2-[[2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methylidene]-1-benzofuran-3-one

Structural Information

Molecular Formula
C27H30O13
SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C27H30O13/c28-10-17-20(30)22(32)24(34)26(39-17)36-11-18-21(31)23(33)25(35)27(40-18)38-14-7-3-1-5-12(14)9-16-19(29)13-6-2-4-8-15(13)37-16/h1-9,17-18,20-28,30-35H,10-11H2/b16-9-/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
QKEXFCYHIQKPSV-ZBPFSCQZSA-N
Compound name
(2Z)-2-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methylidene]-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.16864 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.17592 233.7
[M+Na]+ 585.15786 236.5
[M-H]- 561.16136 229.2
[M+NH4]+ 580.20246 234.7
[M+K]+ 601.13180 237.4
[M+H-H2O]+ 545.16590 218.6
[M+HCOO]- 607.16684 236.6
[M+CH3COO]- 621.18249 245.7
[M+Na-2H]- 583.14331 251.9
[M]+ 562.16809 239.4
[M]- 562.16919 239.4
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.