CID 440695

3alpha,11beta,21-trihydroxy-20-oxo-5beta-pregnan-18-al

Structural Information

Molecular Formula
C21H32O5
SMILES
CC12CC[C@H](CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O)O
InChI
InChI=1S/C21H32O5/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/h11-17,19,22,24-25H,2-10H2,1H3/t12?,13-,14?,15?,16?,17?,19?,20?,21?/m1/s1
InChIKey
YWTDWORQGPLRLL-NDCWLUSSSA-N
Compound name
(3R)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5
Patents

364.22498 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23226 188.9
[M+Na]+ 387.21420 192.0
[M-H]- 363.21770 188.6
[M+NH4]+ 382.25880 207.8
[M+K]+ 403.18814 186.6
[M+H-H2O]+ 347.22224 184.3
[M+HCOO]- 409.22318 192.7
[M+CH3COO]- 423.23883 211.7
[M+Na-2H]- 385.19965 186.6
[M]+ 364.22443 181.0
[M]- 364.22553 181.0
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.