CID 38346

Nilestriol

Structural Information

Molecular Formula
C25H32O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5
InChI
InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1
InChIKey
CHZJRGNDJLJLAW-RIQJQHKOSA-N
Compound name
(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

51
References

760
Patents

380.23514 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.24242 199.9
[M+Na]+ 403.22436 210.0
[M-H]- 379.22786 203.4
[M+NH4]+ 398.26896 218.7
[M+K]+ 419.19830 194.5
[M+H-H2O]+ 363.23240 188.5
[M+HCOO]- 425.23334 204.5
[M+CH3COO]- 439.24899 206.4
[M+Na-2H]- 401.20981 195.7
[M]+ 380.23459 188.8
[M]- 380.23569 188.8
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.