CID 66437

4-methylestradiol

Structural Information

Molecular Formula
C19H26O2
SMILES
CC1=C(C=CC2=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O
InChI
InChI=1S/C19H26O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h5,7,14-16,18,20-21H,3-4,6,8-10H2,1-2H3/t14-,15-,16+,18+,19+/m1/s1
InChIKey
CSHOYPMKTGTOLM-SMYFESCOSA-N
Compound name
(8R,9S,13S,14S,17S)-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

17
Patents

286.19327 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.20055 169.6
[M+Na]+ 309.18249 176.3
[M-H]- 285.18599 172.5
[M+NH4]+ 304.22709 191.3
[M+K]+ 325.15643 170.0
[M+H-H2O]+ 269.19053 164.1
[M+HCOO]- 331.19147 180.7
[M+CH3COO]- 345.20712 179.5
[M+Na-2H]- 307.16794 170.5
[M]+ 286.19272 164.1
[M]- 286.19382 164.1
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.