CID 11811595

Cycloaltilisin 7

Structural Information

Molecular Formula
C25H26O5
SMILES
CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC(CC3=O)C4=CC=C(C=C4)O)O)C)C
InChI
InChI=1S/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3
InChIKey
VSBUTPUUSVOZDI-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

406.178 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18528 200.0
[M+Na]+ 429.16722 207.1
[M-H]- 405.17072 206.8
[M+NH4]+ 424.21182 210.8
[M+K]+ 445.14116 203.9
[M+H-H2O]+ 389.17526 191.2
[M+HCOO]- 451.17620 210.7
[M+CH3COO]- 465.19185 223.8
[M+Na-2H]- 427.15267 201.7
[M]+ 406.17745 201.4
[M]- 406.17855 201.4
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