CID 163297420

Precyanobacterin ii

Structural Information

Molecular Formula
C22H22O4
SMILES
CCC(C)C\1=C(C(=O)O/C1=C\C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C22H22O4/c1-3-14(2)21-19(12-15-4-8-17(23)9-5-15)22(25)26-20(21)13-16-6-10-18(24)11-7-16/h4-11,13-14,23-24H,3,12H2,1-2H3/b20-13-
InChIKey
FYNSOWNKLXXCHF-MOSHPQCFSA-N
Compound name
(5Z)-4-butan-2-yl-3-[(4-hydroxyphenyl)methyl]-5-[(4-hydroxyphenyl)methylidene]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1518 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15908 184.5
[M+Na]+ 373.14102 191.6
[M-H]- 349.14452 192.9
[M+NH4]+ 368.18562 196.8
[M+K]+ 389.11496 186.9
[M+H-H2O]+ 333.14906 177.1
[M+HCOO]- 395.15000 203.1
[M+CH3COO]- 409.16565 210.3
[M+Na-2H]- 371.12647 182.4
[M]+ 350.15125 185.7
[M]- 350.15235 185.7
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.