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
2
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]+ 457.164576 212.3
[M+Na]+ 479.146518 216.9
[M-H]- 455.150024 226.8
[M+NH4]+ 474.191123 220.4
[M+K]+ 495.120458 216.0
[M+H-H2O]+ 439.154560 204.0
[M+HCOO]- 501.155501 233.1
[M+CH3COO]- 515.171151 229.4
[M+Na-2H]- 477.131966 208.4
[M]+ 456.15675142 219.4
[M]- 456.15784858 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

patents stripe