CID 5491651

Auriculin

Structural Information

Molecular Formula
C26H26O6
SMILES
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=C(C=C(C=C4)OC)O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C26H26O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)22(28)21-23(29)19(13-31-25(18)21)16-9-7-15(30-5)12-20(16)27/h6-7,9-13,27-28H,8H2,1-5H3
InChIKey
VQGWUEFARIAFPF-UHFFFAOYSA-N
Compound name
5-hydroxy-7-(2-hydroxy-4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15594
References

294
Patents

434.17294 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.18022 206.7
[M+Na]+ 457.16216 216.7
[M-H]- 433.16566 214.9
[M+NH4]+ 452.20676 217.0
[M+K]+ 473.13610 214.3
[M+H-H2O]+ 417.17020 197.6
[M+HCOO]- 479.17114 219.9
[M+CH3COO]- 493.18679 231.1
[M+Na-2H]- 455.14761 208.5
[M]+ 434.17239 213.5
[M]- 434.17349 213.5
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