CID 102154185

2-[3,4-dihydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
C27H30O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(40-7)44-25-19(35)15-10(30)4-9(29)5-12(15)41-24(25)8-2-11(31)17(33)13(3-8)42-27-23(39)21(37)18(34)14(6-28)43-27/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16-,18+,20+,21-,22+,23+,26-,27+/m0/s1
InChIKey
RPGJKSCSVDFKDH-PNJIPXQGSA-N
Compound name
2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

626.1483 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.155576 236.4
[M+Na]+ 649.137518 240.4
[M-H]- 625.141024 232.2
[M+NH4]+ 644.182123 237.9
[M+K]+ 665.111458 236.8
[M+H-H2O]+ 609.145560 230.5
[M+HCOO]- 671.146501 239.8
[M+CH3COO]- 685.162151 243.9
[M+Na-2H]- 647.122966 260.3
[M]+ 626.14775142 245.2
[M]- 626.14884858 245.2
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.