CID 10478165

Petalopurpurenol

Structural Information

Molecular Formula
C25H24O7
SMILES
CC(=CCCC1(C=CC2=C(C=CC(=C2O1)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)C)C
InChI
InChI=1S/C25H24O7/c1-13(2)5-4-9-25(3)10-8-16-15(6-7-17(27)23(16)32-25)24-22(30)21(29)20-18(28)11-14(26)12-19(20)31-24/h5-8,10-12,26-28,30H,4,9H2,1-3H3
InChIKey
LBBKHSYDJWHLOM-UHFFFAOYSA-N
Compound name
3,5,7-trihydroxy-2-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

436.1522 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.15948 206.0
[M+Na]+ 459.14142 215.1
[M-H]- 435.14492 211.6
[M+NH4]+ 454.18602 214.6
[M+K]+ 475.11536 212.4
[M+H-H2O]+ 419.14946 197.4
[M+HCOO]- 481.15040 216.6
[M+CH3COO]- 495.16605 226.9
[M+Na-2H]- 457.12687 207.8
[M]+ 436.15165 210.6
[M]- 436.15275 210.6
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