CID 74978521

47850-51-1

Structural Information

Molecular Formula
C28H32O16
SMILES
CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O)O
InChI
InChI=1S/C28H32O16/c1-9-16(32)19(35)21(37)27(40-9)41-13-7-12(31)15-18(34)26(44-28-22(38)20(36)17(33)14(8-29)42-28)23(43-25(15)24(13)39-2)10-3-5-11(30)6-4-10/h3-7,9,14,16-17,19-22,27-33,35-38H,8H2,1-2H3
InChIKey
LSHYTUQCUQMUJP-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

624.169 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.17628 237.4
[M+Na]+ 647.15822 238.0
[M+NH4]+ 642.20282 237.3
[M+K]+ 663.13216 243.9
[M-H]- 623.16172 231.0
[M+Na-2H]- 645.14367 256.8
[M]+ 624.16845 235.4
[M]- 624.16955 235.4
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

patents stripe