CID 162947435

5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,6,8-trimethoxychromen-4-one

Structural Information

Molecular Formula
C25H28O15
SMILES
COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C(=C(C(=C4O3)OC)O)OC)O)OC)O
InChI
InChI=1S/C25H28O15/c1-34-20-9(27)5-8(6-10(20)38-25-17(32)16(31)13(28)11(7-26)39-25)19-23(36-3)15(30)12-14(29)22(35-2)18(33)24(37-4)21(12)40-19/h5-6,11,13,16-17,25-29,31-33H,7H2,1-4H3/t11-,13-,16+,17-,25-/m1/s1
InChIKey
VYIDBRYAABOPSC-IEAININASA-N
Compound name
5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,6,8-trimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1428 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.15008 229.8
[M+Na]+ 591.13202 235.0
[M-H]- 567.13552 226.2
[M+NH4]+ 586.17662 231.5
[M+K]+ 607.10596 227.6
[M+H-H2O]+ 551.14006 221.4
[M+HCOO]- 613.14100 233.6
[M+CH3COO]- 627.15665 252.2
[M+Na-2H]- 589.11747 251.6
[M]+ 568.14225 238.7
[M]- 568.14335 238.7
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.