CID 29981663

2-hydroxy mestranol

Structural Information

Molecular Formula
C21H26O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=C(C=C34)O)OC
InChI
InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-19(24-3)18(22)12-16(13)14(15)7-9-20(17,21)2/h1,11-12,14-15,17,22-23H,5-10H2,2-3H3/t14-,15+,17-,20-,21-/m0/s1
InChIKey
SKJZENPUQVKMJH-PVHGPHFFSA-N
Compound name
(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1882 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 177.1
[M+Na]+ 349.17742 187.3
[M+NH4]+ 344.22202 184.9
[M+K]+ 365.15136 175.4
[M-H]- 325.18092 171.0
[M+Na-2H]- 347.16287 177.2
[M]+ 326.18765 176.3
[M]- 326.18875 176.3
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.