CID 163297422

Precyanobacterin i

Structural Information

Molecular Formula
C21H20O4
SMILES
CC(C)C\1=C(C(=O)O/C1=C\C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C21H20O4/c1-13(2)20-18(11-14-3-7-16(22)8-4-14)21(24)25-19(20)12-15-5-9-17(23)10-6-15/h3-10,12-13,22-23H,11H2,1-2H3/b19-12-
InChIKey
JVDMHAGJAYWEOO-UNOMPAQXSA-N
Compound name
(5Z)-3-[(4-hydroxyphenyl)methyl]-5-[(4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.13617 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14345 179.9
[M+Na]+ 359.12539 187.4
[M-H]- 335.12889 188.4
[M+NH4]+ 354.16999 192.8
[M+K]+ 375.09933 182.9
[M+H-H2O]+ 319.13343 172.6
[M+HCOO]- 381.13437 198.8
[M+CH3COO]- 395.15002 207.4
[M+Na-2H]- 357.11084 178.3
[M]+ 336.13562 180.8
[M]- 336.13672 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.