CID 4587968

Mundulone

Structural Information

Molecular Formula
C26H26O6
SMILES
CC1(C=CC2=C(O1)C=CC(=C2OC)C3=COC4=C(C3=O)C=C5CC(C(OC5=C4)(C)C)O)C
InChI
InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3
InChIKey
KJTDZAHLWHEULN-UHFFFAOYSA-N
Compound name
3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

434.17294 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.18022 205.5
[M+Na]+ 457.16216 216.5
[M-H]- 433.16566 216.2
[M+NH4]+ 452.20676 217.7
[M+K]+ 473.13610 216.0
[M+H-H2O]+ 417.17020 194.6
[M+HCOO]- 479.17114 216.5
[M+CH3COO]- 493.18679 215.5
[M+Na-2H]- 455.14761 210.8
[M]+ 434.17239 212.0
[M]- 434.17349 212.0
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