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
2
Annotation Hits

51
References

545
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

literature stripe

Patent stripe

patents stripe