CID 657220

Diethylstilbestrol dipropionate

Structural Information

Molecular Formula
C24H28O4
SMILES
CC/C(=C(/CC)\C1=CC=C(C=C1)OC(=O)CC)/C2=CC=C(C=C2)OC(=O)CC
InChI
InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+
InChIKey
VZMLEMYJUIIHNF-QURGRASLSA-N
Compound name
[4-[(E)-4-(4-propanoyloxyphenyl)hex-3-en-3-yl]phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

55
References

446
Patents

380.19876 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.20604 194.7
[M+Na]+ 403.18798 198.4
[M-H]- 379.19148 200.4
[M+NH4]+ 398.23258 206.1
[M+K]+ 419.16192 195.1
[M+H-H2O]+ 363.19602 185.9
[M+HCOO]- 425.19696 213.1
[M+CH3COO]- 439.21261 221.3
[M+Na-2H]- 401.17343 191.3
[M]+ 380.19821 199.0
[M]- 380.19931 199.0
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