CID 21628493

Estrogen

Structural Information

Molecular Formula
C21H26O2
SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C)O
InChI
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h5,7,13,17-19,22-23H,4,6,8-9,11-12H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKey
GJUHUIXJLZINMA-MJCUULBUSA-N
Compound name
(8R,9S,13S,14S,17S)-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

310.19327 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 182.1
[M+Na]+ 333.18249 193.6
[M-H]- 309.18599 183.8
[M+NH4]+ 328.22709 202.6
[M+K]+ 349.15643 179.5
[M+H-H2O]+ 293.19053 171.1
[M+HCOO]- 355.19147 188.6
[M+CH3COO]- 369.20712 190.2
[M+Na-2H]- 331.16794 182.7
[M]+ 310.19272 172.2
[M]- 310.19382 172.2
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.