CID 5315206

Vicinin 2

Structural Information

Molecular Formula
C27H30O17
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1
InChIKey
CSNXTSWTBUEIJB-PXJYGDGDSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

427
Patents

626.1483 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.15558 234.7
[M+Na]+ 649.13752 235.5
[M+NH4]+ 644.18212 234.9
[M+K]+ 665.11146 241.5
[M-H]- 625.14102 228.5
[M+Na-2H]- 647.12297 254.5
[M]+ 626.14775 233.0
[M]- 626.14885 233.0
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