CID 5281332

Mulberrofuran a

Structural Information

Molecular Formula
C25H28O4
SMILES
CC(=CCC/C(=C/CC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C
InChI
InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+
InChIKey
MQYYTNPXQXSQGM-CAOOACKPSA-N
Compound name
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

392.19876 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20604 199.2
[M+Na]+ 415.18798 206.7
[M-H]- 391.19148 205.3
[M+NH4]+ 410.23258 211.3
[M+K]+ 431.16192 201.5
[M+H-H2O]+ 375.19602 192.0
[M+HCOO]- 437.19696 216.9
[M+CH3COO]- 451.21261 220.5
[M+Na-2H]- 413.17343 196.8
[M]+ 392.19821 204.9
[M]- 392.19931 204.9
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