CID 5930604

Furostilbestrol

Structural Information

Molecular Formula
C28H24O6
SMILES
CC/C(=C(/CC)\C1=CC=C(C=C1)OC(=O)C2=CC=CO2)/C3=CC=C(C=C3)OC(=O)C4=CC=CO4
InChI
InChI=1S/C28H24O6/c1-3-23(19-9-13-21(14-10-19)33-27(29)25-7-5-17-31-25)24(4-2)20-11-15-22(16-12-20)34-28(30)26-8-6-18-32-26/h5-18H,3-4H2,1-2H3/b24-23+
InChIKey
VUDMUAVGKIZQRY-WCWDXBQESA-N
Compound name
[4-[(E)-4-[4-(furan-2-carbonyloxy)phenyl]hex-3-en-3-yl]phenyl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

456.1573 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16458 212.3
[M+Na]+ 479.14652 216.9
[M-H]- 455.15002 226.8
[M+NH4]+ 474.19112 220.4
[M+K]+ 495.12046 216.0
[M+H-H2O]+ 439.15456 204.0
[M+HCOO]- 501.15550 233.1
[M+CH3COO]- 515.17115 229.4
[M+Na-2H]- 477.13197 208.4
[M]+ 456.15675 219.4
[M]- 456.15785 219.4
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.