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

2101
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.