CID 6482078

(3s,4s)-3-hydroxy-4-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[[3-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one

Structural Information

Molecular Formula
C25H30O12
SMILES
COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C25H30O12/c1-34-18-8-12(2-4-15(18)27)6-14-11-35-24(32)25(14,33)9-13-3-5-17(16(28)7-13)36-23-22(31)21(30)20(29)19(10-26)37-23/h2-5,7-8,14,19-23,26-31,33H,6,9-11H2,1H3/t14-,19+,20+,21-,22+,23+,25-/m0/s1
InChIKey
VVLKDXOEHPRPBO-FZSSBVMLSA-N
Compound name
(3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.1737 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.18098 217.3
[M+Na]+ 545.16292 220.5
[M-H]- 521.16642 222.9
[M+NH4]+ 540.20752 219.2
[M+K]+ 561.13686 221.2
[M+H-H2O]+ 505.17096 209.9
[M+HCOO]- 567.17190 223.2
[M+CH3COO]- 581.18755 235.5
[M+Na-2H]- 543.14837 213.0
[M]+ 522.17315 219.2
[M]- 522.17425 219.2
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.