CID 5357580

Isodienestrol diacetate

Structural Information

Molecular Formula
C22H22O4
SMILES
C/C=C(\C(=C/C)\C1=CC=C(C=C1)OC(=O)C)/C2=CC=C(C=C2)OC(=O)C
InChI
InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3/b21-5-,22-6-
InChIKey
YWLLGDVBTLPARJ-CMDWGMEOSA-N
Compound name
[4-[(2Z,4Z)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

44
Patents

350.1518 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15908 183.8
[M+Na]+ 373.14102 195.7
[M+NH4]+ 368.18562 189.2
[M+K]+ 389.11496 189.7
[M-H]- 349.14452 185.9
[M+Na-2H]- 371.12647 189.5
[M]+ 350.15125 185.8
[M]- 350.15235 185.8
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