CID 3036605

3,3'-diallyldiethylstilbestrol

Structural Information

Molecular Formula
C24H28O2
SMILES
CC/C(=C(/CC)\C1=CC(=C(C=C1)O)CC=C)/C2=CC(=C(C=C2)O)CC=C
InChI
InChI=1S/C24H28O2/c1-5-9-19-15-17(11-13-23(19)25)21(7-3)22(8-4)18-12-14-24(26)20(16-18)10-6-2/h5-6,11-16,25-26H,1-2,7-10H2,3-4H3/b22-21+
InChIKey
NUKHDOPGAIWQMC-QURGRASLSA-N
Compound name
4-[(E)-4-(4-hydroxy-3-prop-2-enylphenyl)hex-3-en-3-yl]-2-prop-2-enylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

49
Patents

348.20892 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.21620 187.6
[M+Na]+ 371.19814 193.0
[M-H]- 347.20164 191.1
[M+NH4]+ 366.24274 199.7
[M+K]+ 387.17208 185.6
[M+H-H2O]+ 331.20618 180.0
[M+HCOO]- 393.20712 204.5
[M+CH3COO]- 407.22277 214.4
[M+Na-2H]- 369.18359 184.2
[M]+ 348.20837 187.5
[M]- 348.20947 187.5
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.