CID 13833300

Protofarrerol

Structural Information

Molecular Formula
C17H18O6
SMILES
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3(CCC(=O)C=C3)O)C)O
InChI
InChI=1S/C17H18O6/c1-8-14(20)9(2)16-13(15(8)21)11(19)7-12(23-16)17(22)5-3-10(18)4-6-17/h3,5,12,20-22H,4,6-7H2,1-2H3
InChIKey
SNECKVXOGZRKLV-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-(1-hydroxy-4-oxocyclohex-2-en-1-yl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.11035 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11763 170.0
[M+Na]+ 341.09957 178.8
[M-H]- 317.10307 175.1
[M+NH4]+ 336.14417 184.7
[M+K]+ 357.07351 176.2
[M+H-H2O]+ 301.10761 164.0
[M+HCOO]- 363.10855 183.2
[M+CH3COO]- 377.12420 203.3
[M+Na-2H]- 339.08502 172.3
[M]+ 318.10980 169.2
[M]- 318.11090 169.2
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

No patent data available for this compound.