CID 21722009

76491-11-7

Structural Information

Molecular Formula
C27H30O17
SMILES
C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C27H30O17/c28-4-11-17(34)21(38)23(40)26(43-11)14-19(36)13-7(30)3-10(6-1-8(31)16(33)9(32)2-6)42-25(13)15(20(14)37)27-24(41)22(39)18(35)12(5-29)44-27/h1-3,11-12,17-18,21-24,26-29,31-41H,4-5H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
InChIKey
PXVFRGXSJXBVDN-BOLWDHOCSA-N
Compound name
5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.1483 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.155576 233.7
[M+Na]+ 649.137518 237.9
[M-H]- 625.141024 229.5
[M+NH4]+ 644.182123 235.4
[M+K]+ 665.111458 235.1
[M+H-H2O]+ 609.145560 228.4
[M+HCOO]- 671.146501 237.3
[M+CH3COO]- 685.162151 241.4
[M+Na-2H]- 647.122966 258.4
[M]+ 626.14775142 242.8
[M]- 626.14884858 242.8
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

No patent data available for this compound.