CID 131752790

(s)-(e)-8-(3,6-dimethyl-2-heptenyl)-4',5,7-trihydroxyflavanone

Structural Information

Molecular Formula
C24H28O5
SMILES
CC(C)CC/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)O)/C
InChI
InChI=1S/C24H28O5/c1-14(2)4-5-15(3)6-11-18-19(26)12-20(27)23-21(28)13-22(29-24(18)23)16-7-9-17(25)10-8-16/h6-10,12,14,22,25-27H,4-5,11,13H2,1-3H3/b15-6-
InChIKey
UUTNYYVTIPFXOI-UUASQNMZSA-N
Compound name
8-[(Z)-3,6-dimethylhept-2-enyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

396.19366 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.20094 197.7
[M+Na]+ 419.18288 202.8
[M-H]- 395.18638 201.5
[M+NH4]+ 414.22748 206.7
[M+K]+ 435.15682 198.6
[M+H-H2O]+ 379.19092 189.7
[M+HCOO]- 441.19186 209.1
[M+CH3COO]- 455.20751 221.2
[M+Na-2H]- 417.16833 194.6
[M]+ 396.19311 198.1
[M]- 396.19421 198.1
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

patents stripe