CID 68572

22415-44-7

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)OC)O
InChI
InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-18(22)19(24-3)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
NRGDXTWZJCEVEB-PVHGPHFFSA-N
Compound name
(8R,9S,13S,14S,17R)-17-ethynyl-2-methoxy-13-methyl-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

2
References

33
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

literature stripe

Patent stripe

patents stripe