CID 163048918

6-[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one

Structural Information

Molecular Formula
C28H32O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=O)C(=CC4=CC(=C(C=C4)O)O)O3)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C28H32O15/c1-10-24(43-28-22(36)20(34)19(33)17(9-29)42-28)21(35)23(37)27(39-10)41-15-6-4-12-18(32)16(40-25(12)26(15)38-2)8-11-3-5-13(30)14(31)7-11/h3-8,10,17,19-24,27-31,33-37H,9H2,1-2H3/t10-,17+,19+,20-,21-,22+,23+,24-,27-,28-/m0/s1
InChIKey
BNZQYHOFJOTXQV-GLBAUXMHSA-N
Compound name
6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.17413 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.18141 238.7
[M+Na]+ 631.16335 241.9
[M-H]- 607.16685 234.8
[M+NH4]+ 626.20795 239.9
[M+K]+ 647.13729 242.0
[M+H-H2O]+ 591.17139 231.1
[M+HCOO]- 653.17233 241.8
[M+CH3COO]- 667.18798 245.7
[M+Na-2H]- 629.14880 258.2
[M]+ 608.17358 244.6
[M]- 608.17468 244.6
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.