CID 9549180

17-methyl-17-alpha-dihydroequilenin

Structural Information

Molecular Formula
C19H22O2
SMILES
C[C@]12CCC3=C([C@@H]1CC[C@@]2(C)O)C=CC4=C3C=CC(=C4)O
InChI
InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
InChIKey
FQMQOMRDADWGJJ-GBESFXJTSA-N
Compound name
(13S,14S,17R)-13,17-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

282.162 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16928 167.9
[M+Na]+ 305.15122 177.0
[M-H]- 281.15472 171.7
[M+NH4]+ 300.19582 191.7
[M+K]+ 321.12516 170.3
[M+H-H2O]+ 265.15926 162.0
[M+HCOO]- 327.16020 182.0
[M+CH3COO]- 341.17585 179.0
[M+Na-2H]- 303.13667 172.4
[M]+ 282.16145 165.4
[M]- 282.16255 165.4
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