CID 5282166

Baimaside

Structural Information

Molecular Formula
C27H30O17
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
InChIKey
RDUAJIJVNHKTQC-UJECXLDQSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

175
Patents

626.1483 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.15558 236.3
[M+Na]+ 649.13752 239.9
[M-H]- 625.14102 231.8
[M+NH4]+ 644.18212 237.6
[M+K]+ 665.11146 236.8
[M+H-H2O]+ 609.14556 229.9
[M+HCOO]- 671.14650 239.6
[M+CH3COO]- 685.16215 243.6
[M+Na-2H]- 647.12297 259.7
[M]+ 626.14775 244.6
[M]- 626.14885 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

literature stripe

Patent stripe

patents stripe