CID 101901

Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16beta)-

Structural Information

Molecular Formula
C24H30O5
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C
InChI
InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3/t14-,18+,20-,22-,23-,24-/m0/s1
InChIKey
AAPZMQVULRVUEU-NZDAKWCRSA-N
Compound name
[2-[(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

398.20932 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21660 195.1
[M+Na]+ 421.19854 201.9
[M-H]- 397.20204 198.7
[M+NH4]+ 416.24314 216.2
[M+K]+ 437.17248 197.2
[M+H-H2O]+ 381.20658 189.7
[M+HCOO]- 443.20752 204.6
[M+CH3COO]- 457.22317 222.7
[M+Na-2H]- 419.18399 195.1
[M]+ 398.20877 195.0
[M]- 398.20987 195.0
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.