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

literature stripe

Patent stripe

patents stripe