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]+ 363.216596 187.1
[M+Na]+ 385.198538 190.9
[M-H]- 361.202044 188.1
[M+NH4]+ 380.243143 206.6
[M+K]+ 401.172478 185.6
[M+H-H2O]+ 345.206580 182.1
[M+HCOO]- 407.207521 192.7
[M+CH3COO]- 421.223171 213.1
[M+Na-2H]- 383.183986 185.2
[M]+ 362.20877142 180.1
[M]- 362.20986858 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.