CID 3012487

1-[(2s)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-7-hydroxy-8-(3-methylbut-2-enyl)chroman-6-yl]ethanone

Structural Information

Molecular Formula
C27H32O5
SMILES
CC(=CCC1=C(C=CC(=C1O)O)[C@@H]2CCC3=CC(=C(C(=C3O2)CC=C(C)C)O)C(=O)C)C
InChI
InChI=1S/C27H32O5/c1-15(2)6-9-20-19(11-12-23(29)26(20)31)24-13-8-18-14-22(17(5)28)25(30)21(27(18)32-24)10-7-16(3)4/h6-7,11-12,14,24,29-31H,8-10,13H2,1-5H3/t24-/m0/s1
InChIKey
DEEUOVBDRBUHRX-DEOSSOPVSA-N
Compound name
1-[(2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-6-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.22498 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.23226 209.1
[M+Na]+ 459.21420 213.9
[M-H]- 435.21770 212.8
[M+NH4]+ 454.25880 216.6
[M+K]+ 475.18814 209.3
[M+H-H2O]+ 419.22224 201.2
[M+HCOO]- 481.22318 218.6
[M+CH3COO]- 495.23883 231.2
[M+Na-2H]- 457.19965 202.8
[M]+ 436.22443 209.6
[M]- 436.22553 209.6
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.