CID 11987811

4-pregnen-20,21-diol-3-one

Structural Information

Molecular Formula
C21H32O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(CO)O)CCC4=CC(=O)CC[C@]34C
InChI
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-19,22,24H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1
InChIKey
ZCFUAGVJMSGCHS-FYGMKCHKSA-N
Compound name
(8S,9S,10R,13S,14S,17S)-17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

332.23514 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 184.0
[M+Na]+ 355.22436 187.8
[M-H]- 331.22786 185.4
[M+NH4]+ 350.26896 205.0
[M+K]+ 371.19830 181.9
[M+H-H2O]+ 315.23240 178.4
[M+HCOO]- 377.23334 190.5
[M+CH3COO]- 391.24899 191.6
[M+Na-2H]- 353.20981 182.6
[M]+ 332.23459 176.4
[M]- 332.23569 176.4
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.