CID 101423600

7-[(2s,3r,4r,5r)-3,4-dihydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C26H28O15
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C26H28O15/c27-7-14-17(30)20(33)23(36)26(40-14)41-15-8-37-25(22(35)18(15)31)38-11-5-12(29)16-13(6-11)39-24(21(34)19(16)32)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20,22-23,25-31,33-36H,7-8H2/t14-,15-,17-,18+,20+,22-,23-,25+,26+/m1/s1
InChIKey
ZJSZRJKZVGVDOT-VCSOUMGVSA-N
Compound name
7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1428 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15008 231.8
[M+Na]+ 603.13202 235.3
[M-H]- 579.13552 226.9
[M+NH4]+ 598.17662 233.0
[M+K]+ 619.10596 232.0
[M+H-H2O]+ 563.14006 224.0
[M+HCOO]- 625.14100 235.0
[M+CH3COO]- 639.15665 239.2
[M+Na-2H]- 601.11747 254.2
[M]+ 580.14225 240.7
[M]- 580.14335 240.7
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.