CID 21721996

861691-37-4

Structural Information

Molecular Formula
C27H30O16
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)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/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1
InChIKey
QQBFHNKJGBCSLG-OAFKVUNRSA-N
Compound name
8-[(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]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1534 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 233.8
[M+Na]+ 633.14262 237.7
[M-H]- 609.14612 229.3
[M+NH4]+ 628.18722 235.2
[M+K]+ 649.11656 234.6
[M+H-H2O]+ 593.15066 227.2
[M+HCOO]- 655.15160 237.2
[M+CH3COO]- 669.16725 241.3
[M+Na-2H]- 631.12807 257.5
[M]+ 610.15285 242.9
[M]- 610.15395 242.9
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.