CID 4359200

Lehmannin

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(=CCC(CC1=C(C=CC2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
InChI
InChI=1S/C25H28O5/c1-14(2)5-6-16(15(3)4)11-20-21(27)10-9-19-23(29)13-24(30-25(19)20)18-8-7-17(26)12-22(18)28/h5,7-10,12,16,24,26-28H,3,6,11,13H2,1-2,4H3
InChIKey
JUKXEUCJMRWMTL-UHFFFAOYSA-N
Compound name
2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

408.19366 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.200936 200.1
[M+Na]+ 431.182878 204.8
[M-H]- 407.186384 203.8
[M+NH4]+ 426.227483 208.5
[M+K]+ 447.156818 200.5
[M+H-H2O]+ 391.190920 192.4
[M+HCOO]- 453.191861 210.4
[M+CH3COO]- 467.207511 224.6
[M+Na-2H]- 429.168326 195.5
[M]+ 408.19311142 199.6
[M]- 408.19420858 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe