CID 10041070

Altrenogest

Structural Information

Molecular Formula
C21H26O2
SMILES
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC=C)O
InChI
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1
InChIKey
VWAUPFMBXBWEQY-ANULTFPQSA-N
Compound name
(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

196
References

2204
Patents

310.19327 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 176.7
[M+Na]+ 333.18249 183.7
[M-H]- 309.18599 180.5
[M+NH4]+ 328.22709 199.6
[M+K]+ 349.15643 176.5
[M+H-H2O]+ 293.19053 170.2
[M+HCOO]- 355.19147 188.9
[M+CH3COO]- 369.20712 186.4
[M+Na-2H]- 331.16794 178.4
[M]+ 310.19272 172.1
[M]- 310.19382 172.1
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