CID 5320118

Neouralenol

Structural Information

Molecular Formula
C20H18O7
SMILES
CC(=CCC1=C(C=CC(=C1O)O)C2=C(C(=O)C3=CC(=C(C=C3O2)O)O)O)C
InChI
InChI=1S/C20H18O7/c1-9(2)3-4-10-11(5-6-13(21)17(10)24)20-19(26)18(25)12-7-14(22)15(23)8-16(12)27-20/h3,5-8,21-24,26H,4H2,1-2H3
InChIKey
NACBYUYHTLUWAI-UHFFFAOYSA-N
Compound name
2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,6,7-trihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

370.10526 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11254 186.1
[M+Na]+ 393.09448 199.7
[M+NH4]+ 388.13908 190.4
[M+K]+ 409.06842 195.7
[M-H]- 369.09798 188.4
[M+Na-2H]- 391.07993 188.5
[M]+ 370.10471 188.5
[M]- 370.10581 188.5
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