CID 11742872

Cyclomulberrin

Structural Information

Molecular Formula
C25H24O6
SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C
InChI
InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3
InChIKey
SYFDWXWLRGHYAJ-UHFFFAOYSA-N
Compound name
3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

120
Patents

420.1573 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16458 202.3
[M+Na]+ 443.14652 211.0
[M-H]- 419.15002 206.5
[M+NH4]+ 438.19112 211.5
[M+K]+ 459.12046 207.6
[M+H-H2O]+ 403.15456 194.3
[M+HCOO]- 465.15550 211.7
[M+CH3COO]- 479.17115 228.5
[M+Na-2H]- 441.13197 202.6
[M]+ 420.15675 206.5
[M]- 420.15785 206.5
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