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]+ 337.143446 179.9
[M+Na]+ 359.125388 187.4
[M-H]- 335.128894 188.4
[M+NH4]+ 354.169993 192.8
[M+K]+ 375.099328 182.9
[M+H-H2O]+ 319.133430 172.6
[M+HCOO]- 381.134371 198.8
[M+CH3COO]- 395.150021 207.4
[M+Na-2H]- 357.110836 178.3
[M]+ 336.13562142 180.8
[M]- 336.13671858 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.