CID 131752788

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

Structural Information

Molecular Formula
C24H28O5
SMILES
CC(C)CC/C(=C/CC1=C(C=CC(=C1O)O)C2CC(=O)C3=C(O2)C=C(C=C3)O)/C
InChI
InChI=1S/C24H28O5/c1-14(2)4-5-15(3)6-8-18-17(10-11-20(26)24(18)28)23-13-21(27)19-9-7-16(25)12-22(19)29-23/h6-7,9-12,14,23,25-26,28H,4-5,8,13H2,1-3H3/b15-6+
InChIKey
XCUBCLPUFODHKK-GIDUJCDVSA-N
Compound name
2-[2-[(E)-3,6-dimethylhept-2-enyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.19366 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.200936 197.7
[M+Na]+ 419.182878 202.8
[M-H]- 395.186384 201.5
[M+NH4]+ 414.227483 206.7
[M+K]+ 435.156818 198.6
[M+H-H2O]+ 379.190920 189.7
[M+HCOO]- 441.191861 209.1
[M+CH3COO]- 455.207511 221.2
[M+Na-2H]- 417.168326 194.6
[M]+ 396.19311142 198.1
[M]- 396.19420858 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

No patent data available for this compound.