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

9
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

literature stripe

Patent stripe

patents stripe