CID 67083

17-estradiol cyclooctyl acetate

Structural Information

Molecular Formula
C28H40O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC4CCCCCCC4)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C28H40O3/c1-28-16-15-23-22-12-10-21(29)18-20(22)9-11-24(23)25(28)13-14-26(28)31-27(30)17-19-7-5-3-2-4-6-8-19/h10,12,18-19,23-26,29H,2-9,11,13-17H2,1H3/t23-,24-,25+,26+,28+/m1/s1
InChIKey
CZCGBAHDFURTGU-VMBLQBCYSA-N
Compound name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-cyclooctylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

424.29776 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30504 202.5
[M+Na]+ 447.28698 203.9
[M-H]- 423.29048 204.4
[M+NH4]+ 442.33158 208.9
[M+K]+ 463.26092 201.5
[M+H-H2O]+ 407.29502 196.9
[M+HCOO]- 469.29596 204.1
[M+CH3COO]- 483.31161 202.8
[M+Na-2H]- 445.27243 195.8
[M]+ 424.29721 197.5
[M]- 424.29831 197.5
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