CID 44263338

11b,21-dihydroxy-3,20-oxo-5b-pregnan-18-al

Structural Information

Molecular Formula
C21H30O5
SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](CC4([C@H]3CCC4C(=O)CO)C=O)O
InChI
InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16?,17+,19-,20+,21?/m1/s1
InChIKey
IIBOWSHDTFRYKU-AGSIWSQZSA-N
Compound name
(5R,8S,9S,10S,11S,14S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

362.20932 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21660 187.1
[M+Na]+ 385.19854 190.9
[M-H]- 361.20204 188.1
[M+NH4]+ 380.24314 206.6
[M+K]+ 401.17248 185.6
[M+H-H2O]+ 345.20658 182.1
[M+HCOO]- 407.20752 192.7
[M+CH3COO]- 421.22317 213.1
[M+Na-2H]- 383.18399 185.2
[M]+ 362.20877 180.1
[M]- 362.20987 180.1
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.