CID 51136450

(2r)-2,3-dihydro-3beta,5,7-trihydroxy-2alpha-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C20H20O6
SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@H]([C@@H](O2)C3=CC=C(C=C3)O)O)C
InChI
InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m1/s1
InChIKey
IPWPEUJWMOPJDG-MOPGFXCFSA-N
Compound name
(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.12598 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.133256 183.0
[M+Na]+ 379.115198 190.5
[M-H]- 355.118704 186.6
[M+NH4]+ 374.159803 193.3
[M+K]+ 395.089138 186.6
[M+H-H2O]+ 339.123240 175.8
[M+HCOO]- 401.124181 195.4
[M+CH3COO]- 415.139831 210.2
[M+Na-2H]- 377.100646 182.3
[M]+ 356.12543142 182.9
[M]- 356.12652858 182.9
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.