CID 101913094

17alpha,20xi,21-trihydroxy-5xi-pregn-1-en-3,11-dione(m-xviii)

Structural Information

Molecular Formula
C21H30O5
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(CO)O)O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C
InChI
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,12,14-15,17-18,22,25-26H,3-4,6,8-11H2,1-2H3/t12-,14-,15-,17?,18+,19-,20-,21-/m0/s1
InChIKey
YKQDRSAOXBPFTF-RCUGDYLNSA-N
Compound name
(5S,8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.20932 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21660 186.4
[M+Na]+ 385.19854 192.7
[M+NH4]+ 380.24314 197.4
[M+K]+ 401.17248 184.3
[M-H]- 361.20204 185.9
[M+Na-2H]- 383.18399 187.3
[M]+ 362.20877 187.2
[M]- 362.20987 187.2
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.