CID 156580734

Nostotrebinol 3

Structural Information

Molecular Formula
C25H20O6
SMILES
C1=CC(=CC=C1CC2=C(C(=O)C(C2=O)(C3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C25H20O6/c26-18-7-1-15(2-8-18)13-21-22(14-16-3-9-19(27)10-4-16)24(30)25(31,23(21)29)17-5-11-20(28)12-6-17/h1-12,26-28,31H,13-14H2
InChIKey
KYSRHPAVQNGVEF-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(4-hydroxyphenyl)-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.12598 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13326 197.7
[M+Na]+ 439.11520 205.9
[M-H]- 415.11870 206.8
[M+NH4]+ 434.15980 208.7
[M+K]+ 455.08914 199.6
[M+H-H2O]+ 399.12324 189.4
[M+HCOO]- 461.12418 215.4
[M+CH3COO]- 475.13983 217.7
[M+Na-2H]- 437.10065 196.1
[M]+ 416.12543 197.8
[M]- 416.12653 197.8
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.