CID 101036022

2-[3,5-dihydroxy-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C27H30O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c1-7-16(32)19(35)21(37)26(39-7)42-24-12(30)3-9(4-13(24)31)23-25(43-27-22(38)20(36)17(33)8(2)40-27)18(34)15-11(29)5-10(28)6-14(15)41-23/h3-8,16-17,19-22,26-33,35-38H,1-2H3/t7-,8-,16-,17-,19+,20+,21+,22+,26-,27-/m0/s1
InChIKey
FILUBISJJZTQMB-FPBUOGHKSA-N
Compound name
2-[3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1534 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 235.3
[M+Na]+ 633.14262 239.6
[M-H]- 609.14612 231.2
[M+NH4]+ 628.18722 237.0
[M+K]+ 649.11656 235.4
[M+H-H2O]+ 593.15066 229.2
[M+HCOO]- 655.15160 238.9
[M+CH3COO]- 669.16725 243.0
[M+Na-2H]- 631.12807 259.4
[M]+ 610.15285 245.1
[M]- 610.15395 245.1
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.